4-phenyl-7-(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-29-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 154992088

About 4-phenyl-7-(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-29-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-7-(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-29-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 154992088) has the molecular formula C76H42N4S2 and a molecular weight of 1075.33 g/mol. Its IUPAC name is 4-phenyl-7-(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-29-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-7-(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-29-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: 154992088
• Molecular Formula: C76H42N4S2
• Molecular Weight: 1075.33 g/mol
• Exact Mass: 1074.29
• IUPAC Name: 4-phenyl-7-(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-29-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)c2c3ccccc3cn2c2c4ccc3c4ccc(-c5ccc6c7ccc8c(c9ccc%10c%11ccccc%11sc%10c9n9cc%10ccccc%10c89)c7n(-c7ccccc7)c6c5)cc4sc32)cc1
• InChI: InChI=1S/C76H42N4S2/c1-3-17-47(18-4-1)79-62-25-13-11-24-57(62)69-63(79)38-37-58-67(69)59-35-32-56-53-30-28-44(40-66(53)82-76(56)73(59)77-41-45-15-7-9-21-49(45)70(58)77)43-27-29-51-54-31-34-60-68(72(54)80(64(51)39-43)48-19-5-2-6-20-48)61-36-33-55-52-23-12-14-26-65(52)81-75(55)74(61)78-42-46-16-8-10-22-50(46)71(60)78/h1-42H
• InChIKey: TZDRNIHVTCTSNP-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-7-(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-29-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-7-(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-29-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 154992088) is 4-phenyl-7-(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-29-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-7-(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-29-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-7-(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-29-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)c2c3ccccc3cn2c2c4ccc3c4ccc(-c5ccc6c7ccc8c(c9ccc%10c%11ccccc%11sc%10c9n9cc%10ccccc%10c89)c7n(-c7ccccc7)c6c5)cc4sc32)cc1.

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

What are the key properties of 4-phenyl-7-(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-29-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-7-(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-29-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-7-(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-29-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 154992088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).