22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

C149H83N11S4 — CID 159762542

About 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene

22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (PubChem CID 159762542) has the molecular formula C149H83N11S4 and a molecular weight of 2155.65 g/mol. Its IUPAC name is 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
• PubChem CID: 159762542
• Molecular Formula: C149H83N11S4
• Molecular Weight: 2155.65 g/mol
• Exact Mass: 2153.57
• IUPAC Name: 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc7ccc8c9ccccc9sc8c7cc65)nc5c6ccccc6c6ccccc6c45)ccc32)cc1.c1ccc2c(c1)sc1ccc(-c3nc(-n4c5ccccc5c5cc6ccc7c8ccccc8sc7c6cc54)nc4c5ccccc5c5ccccc5c34)cc12.c1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6c7ccccc7sc6c5cc43)nc3c4ccccc4c4ccccc4c23)c1
• InChI: InChI=1S/C56H32N4S.C50H27N3S2.C43H24N4S/c1-2-14-35(15-3-1)59-47-23-11-8-18-38(47)45-31-34(27-29-49(45)59)53-52-41-21-6-4-16-36(41)37-17-5-7-22-42(37)54(52)58-56(57-53)60-48-24-12-9-19-39(48)46-30-33-26-28-43-40-20-10-13-25-51(40)61-55(43)44(33)32-50(46)60;1-3-16-35-30(11-1)31-12-2-4-17-36(31)48-46(35)47(29-22-24-45-40(26-29)34-15-7-9-19-43(34)54-45)51-50(52-48)53-41-18-8-5-13-32(41)39-25-28-21-23-37-33-14-6-10-20-44(33)55-49(37)38(28)27-42(39)53;1-3-15-31-27(11-1)28-12-2-4-16-32(28)41-39(31)40(26-10-9-21-44-24-26)45-43(46-41)47-36-17-7-5-13-29(36)35-22-25-19-20-33-30-14-6-8-18-38(30)48-42(33)34(25)23-37(35)47/h1-32H;1-27H;1-24H
• InChIKey: NFBQOPGAHUPRJC-UHFFFAOYSA-N
• XLogP: 41.52
• TPSA: 109.95 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2155.65
LogP ≤ 5	41.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene (CID 159762542) is 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc7ccc8c9ccccc9sc8c7cc65)nc5c6ccccc6c6ccccc6c45)ccc32)cc1.c1ccc2c(c1)sc1ccc(-c3nc(-n4c5ccccc5c5cc6ccc7c8ccccc8sc7c6cc54)nc4c5ccccc5c5ccccc5c34)cc12.c1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6c7ccccc7sc6c5cc43)nc3c4ccccc4c4ccccc4c23)c1.

What is the InChIKey of 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

The InChIKey is NFBQOPGAHUPRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N4S.C50H27N3S2.C43H24N4S/c1-2-14-35(15-3-1)59-47-23-11-8-18-38(47)45-31-34(27-29-49(45)59)53-52-41-21-6-4-16-36(41)37-17-5-7-22-42(37)54(52)58-56(57-53)60-48-24-12-9-19-39(48)46-30-33-26-28-43-40-20-10-13-25-51(40)61-55(43)44(33)32-50(46)60;1-3-16-35-30(11-1)31-12-2-4-17-36(31)48-46(35)47(29-22-24-45-40(26-29)34-15-7-9-19-43(34)54-45)51-50(52-48)53-41-18-8-5-13-32(41)39-25-28-21-23-37-33-14-6-10-20-44(33)55-49(37)38(28)27-42(39)53;1-3-15-31-27(11-1)28-12-2-4-16-32(28)41-39(31)40(26-10-9-21-44-24-26)45-43(46-41)47-36-17-7-5-13-29(36)35-22-25-19-20-33-30-14-6-8-18-38(30)48-42(33)34(25)23-37(35)47/h1-32H;1-27H;1-24H.

What are the key properties of 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene?

22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene has a molecular weight of 2155.65 g/mol, XLogP of 41.52, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-[4-(9-phenylcarbazol-3-yl)phenanthro[9,10-d]pyrimidin-2-yl]-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 159762542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).