16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene

C140H85N5O3S — CID 159599427

About 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene

16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene (PubChem CID 159599427) has the molecular formula C140H85N5O3S and a molecular weight of 1917.32 g/mol. Its IUPAC name is 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene
• PubChem CID: 159599427
• Molecular Formula: C140H85N5O3S
• Molecular Weight: 1917.32 g/mol
• Exact Mass: 1915.64
• IUPAC Name: 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6oc7ccccc7c6cc5c5cc6c(cc45)c4ccccc4n6-c4ccccc4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(-c5csc6ccccc56)cc5cc6oc7ccccc7c6cc5c4cc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5oc6ccccc6c5cc4c4cc5c(cc34)c3ccccc3n5-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C50H30N2O.C50H32N2O.C40H23NOS/c1-3-13-33(14-4-1)51-45-20-10-7-17-35(45)42-25-31(23-24-47(42)51)38-26-32-27-50-44(37-19-9-12-22-49(37)53-50)28-39(32)41-30-48-43(29-40(38)41)36-18-8-11-21-46(36)52(48)34-15-5-2-6-16-34;1-4-14-35(15-5-1)51(36-16-6-2-7-17-36)38-26-24-33(25-27-38)41-28-34-29-50-46(40-21-11-13-23-49(40)53-50)30-42(34)44-32-48-45(31-43(41)44)39-20-10-12-22-47(39)52(48)37-18-8-3-9-19-37;1-2-10-25(11-3-1)41-36-15-7-4-12-26(36)33-21-31-30(35-23-43-40-17-9-6-14-28(35)40)18-24-19-39-34(20-29(24)32(31)22-37(33)41)27-13-5-8-16-38(27)42-39/h1-30H;1-32H;1-23H
• InChIKey: MLGWVBPKHCTXFI-UHFFFAOYSA-N
• XLogP: 39.75
• TPSA: 62.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1917.32
LogP ≤ 5	39.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene?

The IUPAC name of 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene (CID 159599427) is 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene.

What is the SMILES notation for 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene?

The canonical SMILES for 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene is c1ccc(-n2c3ccccc3c3cc(-c4cc5cc6oc7ccccc7c6cc5c5cc6c(cc45)c4ccccc4n6-c4ccccc4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(-c5csc6ccccc56)cc5cc6oc7ccccc7c6cc5c4cc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5oc6ccccc6c5cc4c4cc5c(cc34)c3ccccc3n5-c3ccccc3)cc2)cc1.

What is the InChIKey of 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene?

The InChIKey is MLGWVBPKHCTXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2O.C50H32N2O.C40H23NOS/c1-3-13-33(14-4-1)51-45-20-10-7-17-35(45)42-25-31(23-24-47(42)51)38-26-32-27-50-44(37-19-9-12-22-49(37)53-50)28-39(32)41-30-48-43(29-40(38)41)36-18-8-11-21-46(36)52(48)34-15-5-2-6-16-34;1-4-14-35(15-5-1)51(36-16-6-2-7-17-36)38-26-24-33(25-27-38)41-28-34-29-50-46(40-21-11-13-23-49(40)53-50)30-42(34)44-32-48-45(31-43(41)44)39-20-10-12-22-47(39)52(48)37-18-8-3-9-19-37;1-2-10-25(11-3-1)41-36-15-7-4-12-26(36)33-21-31-30(35-23-43-40-17-9-6-14-28(35)40)18-24-19-39-34(20-29(24)32(31)22-37(33)41)27-13-5-8-16-38(27)42-39/h1-30H;1-32H;1-23H.

What are the key properties of 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene?

16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene has a molecular weight of 1917.32 g/mol, XLogP of 39.75, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene is sourced from PubChem (CID 159599427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).