27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene

C152H88N8S4 — CID 159776775

About 27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene

27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene (PubChem CID 159776775) has the molecular formula C152H88N8S4 and a molecular weight of 2154.70 g/mol. Its IUPAC name is 27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene
• PubChem CID: 159776775
• Molecular Formula: C152H88N8S4
• Molecular Weight: 2154.70 g/mol
• Exact Mass: 2152.60
• IUPAC Name: 27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)c2c3sc5ccccc5c3ccc2n2cc3ccccc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cc3sc5ccccc5c3cc2n2cc3ccccc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccc3sc5ccccc5c3c2n2cc3ccccc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c5cc6sc7ccccc7c6cc5n5cc6ccccc6c5c4cc32)cc1
• InChI: InChI=1S/4C38H22N2S/c1-2-11-24(12-3-1)40-33-16-8-6-14-26(33)29-18-32-28(19-35(29)40)30-21-37-31(27-15-7-9-17-36(27)41-37)20-34(30)39-22-23-10-4-5-13-25(23)38(32)39;1-2-11-24(12-3-1)40-33-16-8-6-14-26(33)29-18-28-30-21-37-31(27-15-7-9-17-36(27)41-37)19-34(30)39-22-23-10-4-5-13-25(23)38(39)32(28)20-35(29)40;1-2-11-24(12-3-1)40-32-16-8-6-14-26(32)30-20-31-29(21-33(30)40)27-18-19-35-36(28-15-7-9-17-34(28)41-35)38(27)39-22-23-10-4-5-13-25(23)37(31)39;1-2-11-24(12-3-1)40-32-16-8-6-14-26(32)29-20-31-30(21-34(29)40)36-33(39-22-23-10-4-5-13-25(23)37(31)39)19-18-28-27-15-7-9-17-35(27)41-38(28)36/h4*1-22H
• InChIKey: NGVPDVOMWPMTHL-UHFFFAOYSA-N
• XLogP: 43.46
• TPSA: 37.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2154.70
LogP ≤ 5	43.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene?

The IUPAC name of 27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene (CID 159776775) is 27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene.

What is the SMILES notation for 27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene?

The canonical SMILES for 27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)c2c3sc5ccccc5c3ccc2n2cc3ccccc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cc3sc5ccccc5c3cc2n2cc3ccccc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccc3sc5ccccc5c3c2n2cc3ccccc3c42)cc1.c1ccc(-n2c3ccccc3c3cc4c5cc6sc7ccccc7c6cc5n5cc6ccccc6c5c4cc32)cc1.

What is the InChIKey of 27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene?

The InChIKey is NGVPDVOMWPMTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C38H22N2S/c1-2-11-24(12-3-1)40-33-16-8-6-14-26(33)29-18-32-28(19-35(29)40)30-21-37-31(27-15-7-9-17-36(27)41-37)20-34(30)39-22-23-10-4-5-13-25(23)38(32)39;1-2-11-24(12-3-1)40-33-16-8-6-14-26(33)29-18-28-30-21-37-31(27-15-7-9-17-36(27)41-37)19-34(30)39-22-23-10-4-5-13-25(23)38(39)32(28)20-35(29)40;1-2-11-24(12-3-1)40-32-16-8-6-14-26(32)30-20-31-29(21-33(30)40)27-18-19-35-36(28-15-7-9-17-34(28)41-35)38(27)39-22-23-10-4-5-13-25(23)37(31)39;1-2-11-24(12-3-1)40-32-16-8-6-14-26(32)29-20-31-30(21-34(29)40)36-33(39-22-23-10-4-5-13-25(23)37(31)39)19-18-28-27-15-7-9-17-35(27)41-38(28)36/h4*1-22H.

What are the key properties of 27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene?

27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene has a molecular weight of 2154.70 g/mol, XLogP of 43.46, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 27-phenyl-19-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;27-phenyl-20-thia-10,27-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;33-phenyl-4-thia-15,33-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),5,7,9,12,16,18,20,22,25,27,29,31,34-hexadecaene;33-phenyl-20-thia-10,33-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene is sourced from PubChem (CID 159776775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).