21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C168H104N14S2 — CID 158208089

About 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 158208089) has the molecular formula C168H104N14S2 and a molecular weight of 2382.91 g/mol. Its IUPAC name is 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• PubChem CID: 158208089
• Molecular Formula: C168H104N14S2
• Molecular Weight: 2382.91 g/mol
• Exact Mass: 2380.80
• IUPAC Name: 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)N(c3ccc4ccc6c(N7c8ccccc8N(c8ccccc8)c8cc9c%10ccccc%10n(-c%10cccc(-c%11ccccc%11)c%10)c9cc87)ccc7ccc3c4c76)c3ccccc3N5c3ccccc3)c2)cc1.c1ccc2c(c1)N(c1cccc3c(N4c5ccccc5N(c5cccc6c5sc5ccccc56)c5cc6c7ccccc7n(-c7ccncc7)c6cc54)cccc13)c1cc3c(cc1N2c1cccc2c1sc1ccccc12)c1ccccc1n3-c1ccncc1
• InChI: InChI=1S/C88H56N6.C80H48N8S2/c1-5-23-57(24-6-1)61-27-21-33-65(51-61)91-73-37-15-13-35-67(73)71-53-83-85(55-81(71)91)93(79-41-19-17-39-77(79)89(83)63-29-9-3-10-30-63)75-49-45-59-44-48-70-76(50-46-60-43-47-69(75)87(59)88(60)70)94-80-42-20-18-40-78(80)90(64-31-11-4-12-32-64)84-54-72-68-36-14-16-38-74(68)92(82(72)56-86(84)94)66-34-22-28-62(52-66)58-25-7-2-8-26-58;1-5-25-61-53(17-1)59-45-73-75(47-71(59)83(61)49-37-41-81-42-38-49)85(65-27-7-9-29-67(65)87(73)69-33-15-23-57-55-19-3-11-35-77(55)89-79(57)69)63-31-13-22-52-51(63)21-14-32-64(52)86-66-28-8-10-30-68(66)88(70-34-16-24-58-56-20-4-12-36-78(56)90-80(58)70)74-46-60-54-18-2-6-26-62(54)84(72(60)48-76(74)86)50-39-43-82-44-40-50/h1-56H;1-48H
• InChIKey: GBSUWHWRTZANTI-UHFFFAOYSA-N
• XLogP: 47.68
• TPSA: 71.42 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2382.91
LogP ≤ 5	47.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The IUPAC name of 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 158208089) is 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

What is the SMILES notation for 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The canonical SMILES for 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is c1ccc(-c2cccc(-n3c4ccccc4c4cc5c(cc43)N(c3ccc4ccc6c(N7c8ccccc8N(c8ccccc8)c8cc9c%10ccccc%10n(-c%10cccc(-c%11ccccc%11)c%10)c9cc87)ccc7ccc3c4c76)c3ccccc3N5c3ccccc3)c2)cc1.c1ccc2c(c1)N(c1cccc3c(N4c5ccccc5N(c5cccc6c5sc5ccccc56)c5cc6c7ccccc7n(-c7ccncc7)c6cc54)cccc13)c1cc3c(cc1N2c1cccc2c1sc1ccccc12)c1ccccc1n3-c1ccncc1.

What is the InChIKey of 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The InChIKey is GBSUWHWRTZANTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H56N6.C80H48N8S2/c1-5-23-57(24-6-1)61-27-21-33-65(51-61)91-73-37-15-13-35-67(73)71-53-83-85(55-81(71)91)93(79-41-19-17-39-77(79)89(83)63-29-9-3-10-30-63)75-49-45-59-44-48-70-76(50-46-60-43-47-69(75)87(59)88(60)70)94-80-42-20-18-40-78(80)90(64-31-11-4-12-32-64)84-54-72-68-36-14-16-38-74(68)92(82(72)56-86(84)94)66-34-22-28-62(52-66)58-25-7-2-8-26-58;1-5-25-61-53(17-1)59-45-73-75(47-71(59)83(61)49-37-41-81-42-38-49)85(65-27-7-9-29-67(65)87(73)69-33-15-23-57-55-19-3-11-35-77(55)89-79(57)69)63-31-13-22-52-51(63)21-14-32-64(52)86-66-28-8-10-30-68(66)88(70-34-16-24-58-56-20-4-12-36-78(56)90-80(58)70)74-46-60-54-18-2-6-26-62(54)84(72(60)48-76(74)86)50-39-43-82-44-40-50/h1-56H;1-48H.

What are the key properties of 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 2382.91 g/mol, XLogP of 47.68, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 21-dibenzothiophen-4-yl-14-[5-(21-dibenzothiophen-4-yl-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-10-pyridin-4-yl-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;21-phenyl-10-(3-phenylphenyl)-14-[6-[21-phenyl-10-(3-phenylphenyl)-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]pyren-1-yl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 158208089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).