18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

C200H122N8O — CID 158137623

About 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (PubChem CID 158137623) has the molecular formula C200H122N8O and a molecular weight of 2653.23 g/mol. Its IUPAC name is 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

Molecular Properties

• Compound Name: 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
• PubChem CID: 158137623
• Molecular Formula: C200H122N8O
• Molecular Weight: 2653.23 g/mol
• Exact Mass: 2650.97
• IUPAC Name: 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3cccc(-c4ccc5c(c4)c(-c4ccccc4)nc4c6ccccc6c6ccccc6c54)c3)ccc1-2.[C-]#[N+]c1ccc2c3cc(-c4cccc(-c5ccc6c(c5)c(-c5ccccc5)nc5c7ccccc7c7ccccc7c65)c4)ccc3n(-c3ccccc3)c2c1.c1ccc(-c2nc3c4ccccc4c4ccccc4c3c3ccc(-c4c5ccccc5c(-c5cccnc5)c5ccccc45)cc23)cc1.c1ccc(-c2nc3c4ccccc4c4ccccc4c3c3ccc(-c4cccc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)c4)cc23)cc1
• InChI: InChI=1S/C53H31NO.C52H31N3.C49H32N2.C46H28N2/c1-2-14-33(15-3-1)51-46-30-35(25-27-43(46)48-42-23-10-8-21-40(42)41-22-9-11-24-44(41)52(48)54-51)34-17-12-18-36(29-34)45-31-37-16-5-7-20-39(37)50-49-38-19-6-4-13-32(38)26-28-47(49)55-53(45)50;1-53-38-25-27-42-46-30-37(24-28-48(46)55(49(42)32-38)39-17-6-3-7-18-39)35-16-12-15-34(29-35)36-23-26-44-47(31-36)51(33-13-4-2-5-14-33)54-52-45-22-11-9-20-41(45)40-19-8-10-21-43(40)50(44)52;1-49(2)44-28-34(20-23-38(44)39-25-22-35(50-3)29-45(39)49)32-15-11-14-31(26-32)33-21-24-41-43(27-33)47(30-12-5-4-6-13-30)51-48-42-19-10-8-17-37(42)36-16-7-9-18-40(36)46(41)48;1-2-13-29(14-3-1)45-41-27-30(24-25-39(41)44-34-18-6-4-16-32(34)33-17-5-11-23-40(33)46(44)48-45)42-35-19-7-9-21-37(35)43(31-15-12-26-47-28-31)38-22-10-8-20-36(38)42/h1-31H;2-32H;4-29H,1-2H3;1-28H
• InChIKey: FTNURAQQVVSNKT-UHFFFAOYSA-N
• XLogP: 55.19
• TPSA: 91.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2653.23
LogP ≤ 5	55.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The IUPAC name of 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (CID 158137623) is 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

What is the SMILES notation for 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The canonical SMILES for 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3cccc(-c4ccc5c(c4)c(-c4ccccc4)nc4c6ccccc6c6ccccc6c54)c3)ccc1-2.[C-]#[N+]c1ccc2c3cc(-c4cccc(-c5ccc6c(c5)c(-c5ccccc5)nc5c7ccccc7c7ccccc7c65)c4)ccc3n(-c3ccccc3)c2c1.c1ccc(-c2nc3c4ccccc4c4ccccc4c3c3ccc(-c4c5ccccc5c(-c5cccnc5)c5ccccc45)cc23)cc1.c1ccc(-c2nc3c4ccccc4c4ccccc4c3c3ccc(-c4cccc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)c4)cc23)cc1.

What is the InChIKey of 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The InChIKey is FTNURAQQVVSNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31NO.C52H31N3.C49H32N2.C46H28N2/c1-2-14-33(15-3-1)51-46-30-35(25-27-43(46)48-42-23-10-8-21-40(42)41-22-9-11-24-44(41)52(48)54-51)34-17-12-18-36(29-34)45-31-37-16-5-7-20-39(37)50-49-38-19-6-4-13-32(38)26-28-47(49)55-53(45)50;1-53-38-25-27-42-46-30-37(24-28-48(46)55(49(42)32-38)39-17-6-3-7-18-39)35-16-12-15-34(29-35)36-23-26-44-47(31-36)51(33-13-4-2-5-14-33)54-52-45-22-11-9-20-41(45)40-19-8-10-21-43(40)50(44)52;1-49(2)44-28-34(20-23-38(44)39-25-22-35(50-3)29-45(39)49)32-15-11-14-31(26-32)33-21-24-41-43(27-33)47(30-12-5-4-6-13-30)51-48-42-19-10-8-17-37(42)36-16-7-9-18-40(36)46(41)48;1-2-13-29(14-3-1)45-41-27-30(24-25-39(41)44-34-18-6-4-16-32(34)33-17-5-11-23-40(33)46(44)48-45)42-35-19-7-9-21-37(35)43(31-15-12-26-47-28-31)38-22-10-8-20-36(38)42/h1-31H;2-32H;4-29H,1-2H3;1-28H.

What are the key properties of 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene has a molecular weight of 2653.23 g/mol, XLogP of 55.19, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3-(7-isocyano-9,9-dimethylfluoren-2-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(7-isocyano-9-phenylcarbazol-3-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;18-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;21-phenyl-18-(10-pyridin-3-ylanthracen-9-yl)-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is sourced from PubChem (CID 158137623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).