N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

C163H96N12O3S2 — CID 158653907

About N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (PubChem CID 158653907) has the molecular formula C163H96N12O3S2 and a molecular weight of 2334.78 g/mol. Its IUPAC name is N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

Molecular Properties

• Compound Name: N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• PubChem CID: 158653907
• Molecular Formula: C163H96N12O3S2
• Molecular Weight: 2334.78 g/mol
• Exact Mass: 2332.72
• IUPAC Name: N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• SMILES: N#Cc1cnc2c(n1)c(-c1cccc3c1c1ccccc1n3-c1ccccc1)cc1cc3oc4ccccc4c3cc12.c1ccc(-c2cc3cc4c(cc3c3c2ncc2ccccc23)oc2ccccc24)cc1.c1ccc(-n2c3ccccc3c3c(-c4cc5cc6c(cc5c5cccnc45)oc4ccccc46)cccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5sc6ccccc6c5cc4c4ccncc34)cc2)cc1.c1cncc(-c2cc3cc4sc5ccccc5c4cc3c3nnccc23)c1
• InChI: InChI=1S/C37H20N4O.C37H22N2O.C37H24N2S.C29H17NO.C23H13N3S/c38-20-23-21-39-36-28-19-29-25-11-5-7-16-33(25)42-34(29)18-22(28)17-30(37(36)40-23)26-13-8-15-32-35(26)27-12-4-6-14-31(27)41(32)24-9-2-1-3-10-24;1-2-10-24(11-3-1)39-32-16-6-4-13-28(32)36-26(14-8-17-33(36)39)31-21-23-20-30-25-12-5-7-18-34(25)40-35(30)22-29(23)27-15-9-19-38-37(27)31;1-3-9-27(10-4-1)39(28-11-5-2-6-12-28)29-17-15-25(16-18-29)32-21-26-22-37-34(31-13-7-8-14-36(31)40-37)23-33(26)30-19-20-38-24-35(30)32;1-2-8-18(9-3-1)24-14-20-15-25-22-12-6-7-13-26(22)31-27(25)16-23(20)28-21-11-5-4-10-19(21)17-30-29(24)28;1-2-6-21-16(5-1)20-12-19-15(11-22(20)27-21)10-18(14-4-3-8-24-13-14)17-7-9-25-26-23(17)19/h1-19,21H;1-22H;1-24H;1-17H;1-13H
• InChIKey: IBWTWIZIAALFPO-UHFFFAOYSA-N
• XLogP: 44.58
• TPSA: 179.43 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2334.78
LogP ≤ 5	44.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The IUPAC name of N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (CID 158653907) is N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

What is the SMILES notation for N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The canonical SMILES for N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is N#Cc1cnc2c(n1)c(-c1cccc3c1c1ccccc1n3-c1ccccc1)cc1cc3oc4ccccc4c3cc12.c1ccc(-c2cc3cc4c(cc3c3c2ncc2ccccc23)oc2ccccc24)cc1.c1ccc(-n2c3ccccc3c3c(-c4cc5cc6c(cc5c5cccnc45)oc4ccccc46)cccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5sc6ccccc6c5cc4c4ccncc34)cc2)cc1.c1cncc(-c2cc3cc4sc5ccccc5c4cc3c3nnccc23)c1.

What is the InChIKey of N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The InChIKey is IBWTWIZIAALFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4O.C37H22N2O.C37H24N2S.C29H17NO.C23H13N3S/c38-20-23-21-39-36-28-19-29-25-11-5-7-16-33(25)42-34(29)18-22(28)17-30(37(36)40-23)26-13-8-15-32-35(26)27-12-4-6-14-31(27)41(32)24-9-2-1-3-10-24;1-2-10-24(11-3-1)39-32-16-6-4-13-28(32)36-26(14-8-17-33(36)39)31-21-23-20-30-25-12-5-7-18-34(25)40-35(30)22-29(23)27-15-9-19-38-37(27)31;1-3-9-27(10-4-1)39(28-11-5-2-6-12-28)29-17-15-25(16-18-29)32-21-26-22-37-34(31-13-7-8-14-36(31)40-37)23-33(26)30-19-20-38-24-35(30)32;1-2-8-18(9-3-1)24-14-20-15-25-22-12-6-7-13-26(22)31-27(25)16-23(20)28-21-11-5-4-10-19(21)17-30-29(24)28;1-2-6-21-16(5-1)20-12-19-15(11-22(20)27-21)10-18(14-4-3-8-24-13-14)17-7-9-25-26-23(17)19/h1-19,21H;1-22H;1-24H;1-17H;1-13H.

What are the key properties of N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene has a molecular weight of 2334.78 g/mol, XLogP of 44.58, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-(10-thia-18-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-15-yl)aniline;20-(9-phenylcarbazol-4-yl)-10-oxa-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;15-(9-phenylcarbazol-4-yl)-10-oxa-17,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-18-carbonitrile;12-phenyl-23-oxa-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;15-pyridin-3-yl-10-thia-19,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 158653907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).