4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene

C76H42N4S2 — CID 154992208

About 4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene

4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene (PubChem CID 154992208) has the molecular formula C76H42N4S2 and a molecular weight of 1075.33 g/mol. Its IUPAC name is 4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene
• PubChem CID: 154992208
• Molecular Formula: C76H42N4S2
• Molecular Weight: 1075.33 g/mol
• Exact Mass: 1074.29
• IUPAC Name: 4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c(c5cc6sc7cc(-c8c9ccccc9c9c%10cc%11sc%12ccccc%12c%11cc%10c%10c%11c(ccc%10n89)c8ccccc8n%11-c8ccccc8)ccc7c6cc5c5c6ccccc6cn45)c32)cc1
• InChI: InChI=1S/C76H42N4S2/c1-3-18-45(19-4-1)78-62-28-14-11-23-48(62)54-33-35-64-70(75(54)78)59-40-68-57(39-60(59)73-47-22-8-7-17-44(47)42-77(64)73)51-32-31-43(37-67(51)82-68)72-52-26-9-10-27-53(52)74-61-41-69-56(50-25-13-16-30-66(50)81-69)38-58(61)71-65(80(72)74)36-34-55-49-24-12-15-29-63(49)79(76(55)71)46-20-5-2-6-21-46/h1-42H
• InChIKey: GKBYBHKAEBDWSB-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-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene?

The IUPAC name of 4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene (CID 154992208) is 4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene.

What is the SMILES notation for 4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene?

The canonical SMILES for 4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene is c1ccc(-n2c3ccccc3c3ccc4c(c5cc6sc7cc(-c8c9ccccc9c9c%10cc%11sc%12ccccc%12c%11cc%10c%10c%11c(ccc%10n89)c8ccccc8n%11-c8ccccc8)ccc7c6cc5c5c6ccccc6cn45)c32)cc1.

What is the InChIKey of 4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene?

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

What are the key properties of 4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene?

4-phenyl-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-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-16-(4-phenyl-33-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(32),28,30,34-hexadecaen-30-yl)-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene is sourced from PubChem (CID 154992208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).