4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene

C76H42N4S2 — CID 154992112

About 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene

4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene (PubChem CID 154992112) has the molecular formula C76H42N4S2 and a molecular weight of 1075.33 g/mol. Its IUPAC name is 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene
• PubChem CID: 154992112
• Molecular Formula: C76H42N4S2
• Molecular Weight: 1075.33 g/mol
• Exact Mass: 1074.29
• IUPAC Name: 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c(ccc32)c2c3ccccc3cn2c2c4ccc3c4cccc(-c5ccc6c(c5)c5ccc7c(c8ccc9c%10ccccc%10sc9c8n8cc9ccccc9c78)c5n6-c5ccccc5)c4sc32)cc1
• InChI: InChI=1S/C76H42N4S2/c1-3-18-46(19-4-1)79-62-28-13-11-25-56(62)68-64(79)39-37-57-66(68)58-35-33-55-53-27-15-26-50(74(53)82-76(55)72(58)77-41-44-16-7-9-22-48(44)69(57)77)43-30-38-63-61(40-43)52-31-34-59-67(71(52)80(63)47-20-5-2-6-21-47)60-36-32-54-51-24-12-14-29-65(51)81-75(54)73(60)78-42-45-17-8-10-23-49(45)70(59)78/h1-42H
• InChIKey: ROMCELQPPOVNJA-UHFFFAOYSA-N
• XLogP: 21.71
• TPSA: 18.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.33
LogP ≤ 5	21.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene?

The IUPAC name of 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene (CID 154992112) is 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene.

What is the SMILES notation for 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene?

The canonical SMILES for 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene is c1ccc(-n2c3ccccc3c3c4c(ccc32)c2c3ccccc3cn2c2c4ccc3c4cccc(-c5ccc6c(c5)c5ccc7c(c8ccc9c%10ccccc%10sc9c8n8cc9ccccc9c78)c5n6-c5ccccc5)c4sc32)cc1.

What is the InChIKey of 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene?

The InChIKey is ROMCELQPPOVNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H42N4S2/c1-3-18-46(19-4-1)79-62-28-13-11-25-56(62)68-64(79)39-37-57-66(68)58-35-33-55-53-27-15-26-50(74(53)82-76(55)72(58)77-41-44-16-7-9-22-48(44)69(57)77)43-30-38-63-61(40-43)52-31-34-59-67(71(52)80(63)47-20-5-2-6-21-47)60-36-32-54-51-24-12-14-29-65(51)81-75(54)73(60)78-42-45-17-8-10-23-49(45)70(59)78/h1-42H.

What are the key properties of 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene?

4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene has a molecular weight of 1075.33 g/mol, XLogP of 21.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-8-(10-phenyl-26-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),27(32),28,30,34-hexadecaen-28-yl)-26-thia-4,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25(33),27,29,31,34-hexadecaene is sourced from PubChem (CID 154992112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).