27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene

C76H42N4S2 — CID 154992170

About 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene

27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene (PubChem CID 154992170) has the molecular formula C76H42N4S2 and a molecular weight of 1075.33 g/mol. Its IUPAC name is 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene
• PubChem CID: 154992170
• Molecular Formula: C76H42N4S2
• Molecular Weight: 1075.33 g/mol
• Exact Mass: 1074.29
• IUPAC Name: 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c5c(ccc6c7cc(-c8ccc(-n9c%10ccccc%10c%10cc%11c%12c(ccc%13sc%14ccccc%14c%13%12)c%12c%13ccccc%13cn%12c%11cc%109)cc8)ccc7sc65)c5c6ccccc6cn5c4cc32)cc1
• InChI: InChI=1S/C76H42N4S2/c1-2-16-47(17-3-1)79-62-23-11-8-21-52(62)58-38-61-65(40-66(58)79)78-42-46-15-5-7-19-50(46)75(78)56-32-31-53-59-36-44(28-34-69(59)82-76(53)72(56)61)43-26-29-48(30-27-43)80-63-24-12-9-20-51(63)57-37-60-64(39-67(57)80)77-41-45-14-4-6-18-49(45)74(77)55-33-35-70-73(71(55)60)54-22-10-13-25-68(54)81-70/h1-42H
• InChIKey: UARSRAOZXNRUOW-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 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene?

The IUPAC name of 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene (CID 154992170) is 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene.

What is the SMILES notation for 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene?

The canonical SMILES for 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene is c1ccc(-n2c3ccccc3c3cc4c5c(ccc6c7cc(-c8ccc(-n9c%10ccccc%10c%10cc%11c%12c(ccc%13sc%14ccccc%14c%13%12)c%12c%13ccccc%13cn%12c%11cc%109)cc8)ccc7sc65)c5c6ccccc6cn5c4cc32)cc1.

What is the InChIKey of 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene?

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

What are the key properties of 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene?

27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-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 27-phenyl-8-[4-(10-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaen-27-yl)phenyl]-4-thia-23,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5(10),6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene is sourced from PubChem (CID 154992170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).