27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene

C114H62N6S3 — CID 154992207

About 27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene

27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene (PubChem CID 154992207) has the molecular formula C114H62N6S3 and a molecular weight of 1611.99 g/mol. Its IUPAC name is 27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene
• PubChem CID: 154992207
• Molecular Formula: C114H62N6S3
• Molecular Weight: 1611.99 g/mol
• Exact Mass: 1610.42
• IUPAC Name: 27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene
• SMILES: c1ccc(-n2c3cc(-c4cc5c6ccccc6sc5c5c6ccc7c(c8ccccc8n7-c7ccccc7)c6c6c7ccccc7cn6c45)ccc3c3cc4c(cc32)c2c3ccccc3cn2c2c(-c3ccc(-n5c6ccccc6c6c7c(ccc65)c5c6ccccc6cn5c5c7ccc6sc7ccccc7c65)cc3)cc3c5ccccc5sc3c42)cc1
• InChI: InChI=1S/C114H62N6S3/c1-3-26-68(27-4-1)118-91-39-19-14-36-78(91)102-93(118)52-49-80-104(102)109-73-32-12-9-25-67(73)62-117(109)112-84(57-89-76-34-16-20-40-96(76)122-113(89)105(80)112)64-45-48-74-85-58-86-87(59-95(85)120(94(74)55-64)69-28-5-2-6-29-69)108-72-31-11-8-24-66(72)61-116(108)111-83(56-88-75-33-15-21-41-97(75)123-114(88)106(86)111)63-43-46-70(47-44-63)119-90-38-18-13-35-77(90)101-92(119)53-50-81-100(101)82-51-54-99-103(79-37-17-22-42-98(79)121-99)110(82)115-60-65-23-7-10-30-71(65)107(81)115/h1-62H
• InChIKey: POJZLFIPVNOOFN-UHFFFAOYSA-N
• XLogP: 32.55
• TPSA: 28.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1611.99
LogP ≤ 5	32.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene?

The IUPAC name of 27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene (CID 154992207) is 27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene.

What is the SMILES notation for 27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene?

The canonical SMILES for 27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene is c1ccc(-n2c3cc(-c4cc5c6ccccc6sc5c5c6ccc7c(c8ccccc8n7-c7ccccc7)c6c6c7ccccc7cn6c45)ccc3c3cc4c(cc32)c2c3ccccc3cn2c2c(-c3ccc(-n5c6ccccc6c6c7c(ccc65)c5c6ccccc6cn5c5c7ccc6sc7ccccc7c65)cc3)cc3c5ccccc5sc3c42)cc1.

What is the InChIKey of 27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene?

The InChIKey is POJZLFIPVNOOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H62N6S3/c1-3-26-68(27-4-1)118-91-39-19-14-36-78(91)102-93(118)52-49-80-104(102)109-73-32-12-9-25-67(73)62-117(109)112-84(57-89-76-34-16-20-40-96(76)122-113(89)105(80)112)64-45-48-74-85-58-86-87(59-95(85)120(94(74)55-64)69-28-5-2-6-29-69)108-72-31-11-8-24-66(72)61-116(108)111-83(56-88-75-33-15-21-41-97(75)123-114(88)106(86)111)63-43-46-70(47-44-63)119-90-38-18-13-35-77(90)101-92(119)53-50-81-100(101)82-51-54-99-103(79-37-17-22-42-98(79)121-99)110(82)115-60-65-23-7-10-30-71(65)107(81)115/h1-62H.

What are the key properties of 27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene?

27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene has a molecular weight of 1611.99 g/mol, XLogP of 32.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 27-phenyl-30-(32-phenyl-4-thia-15,32-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.025,33.026,31]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25(33),26,28,30,34-hexadecaen-13-yl)-13-[4-(32-thia-10,23-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25(33),26,28,30,34-hexadecaen-10-yl)phenyl]-4-thia-15,27-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2,5,7,9,11,13,16,18,20,22,25,28(33),29,31,34-hexadecaene is sourced from PubChem (CID 154992207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).