3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene

C96H52N6S2 — CID 156515159

About 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene

3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene (PubChem CID 156515159) has the molecular formula C96H52N6S2 and a molecular weight of 1353.65 g/mol. Its IUPAC name is 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
• PubChem CID: 156515159
• Molecular Formula: C96H52N6S2
• Molecular Weight: 1353.65 g/mol
• Exact Mass: 1352.37
• IUPAC Name: 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
• SMILES: c1ccc2cc3c(cc2c1)nc(-c1ccc(-c2cc4c5ccccc5sc4c4nc5c6cc7cc(-c8ccc9sc%10c(cc(-c%11ccc(-c%12nc%13c%14ccccc%14ccc%13c%13ccccc%12%13)cc%11)n%11c%12ccc%13c%14ccccc%14ccc%13c%12nc%10%11)c9c8)ccc7cc6ccc5n24)cc1)c1ccccc13
• InChI: InChI=1S/C96H52N6S2/c1-2-16-60-50-81-77(47-59(60)15-1)69-20-8-10-23-73(69)88(97-81)57-29-25-55(26-30-57)84-51-79-71-21-11-12-24-86(71)103-93(79)95-100-92-76-49-65-46-61(33-34-62(65)45-64(76)37-42-82(92)101(84)95)63-38-44-87-78(48-63)80-52-85(102-83-43-41-70-66-17-5-3-13-53(66)35-40-75(70)91(83)99-96(102)94(80)104-87)56-27-31-58(32-28-56)89-72-22-9-7-19-68(72)74-39-36-54-14-4-6-18-67(54)90(74)98-89/h1-52H
• InChIKey: SUDVPYKZHIZIQG-UHFFFAOYSA-N
• XLogP: 26.68
• TPSA: 60.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1353.65
LogP ≤ 5	26.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

The IUPAC name of 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene (CID 156515159) is 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene.

What is the SMILES notation for 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

The canonical SMILES for 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene is c1ccc2cc3c(cc2c1)nc(-c1ccc(-c2cc4c5ccccc5sc4c4nc5c6cc7cc(-c8ccc9sc%10c(cc(-c%11ccc(-c%12nc%13c%14ccccc%14ccc%13c%13ccccc%12%13)cc%11)n%11c%12ccc%13c%14ccccc%14ccc%13c%12nc%10%11)c9c8)ccc7cc6ccc5n24)cc1)c1ccccc13.

What is the InChIKey of 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

The InChIKey is SUDVPYKZHIZIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H52N6S2/c1-2-16-60-50-81-77(47-59(60)15-1)69-20-8-10-23-73(69)88(97-81)57-29-25-55(26-30-57)84-51-79-71-21-11-12-24-86(71)103-93(79)95-100-92-76-49-65-46-61(33-34-62(65)45-64(76)37-42-82(92)101(84)95)63-38-44-87-78(48-63)80-52-85(102-83-43-41-70-66-17-5-3-13-53(66)35-40-75(70)91(83)99-96(102)94(80)104-87)56-27-31-58(32-28-56)89-72-22-9-7-19-68(72)74-39-36-54-14-4-6-18-67(54)90(74)98-89/h1-52H.

What are the key properties of 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene has a molecular weight of 1353.65 g/mol, XLogP of 26.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-benzo[b]phenanthridin-5-ylphenyl)-21-[3-(4-benzo[c]phenanthridin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6(11),7,9,14,17(26),18,20,22,24,27-tridecaen-8-yl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene is sourced from PubChem (CID 156515159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).