3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene

C60H35N3S — CID 156515192

About 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene

3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene (PubChem CID 156515192) has the molecular formula C60H35N3S and a molecular weight of 830.03 g/mol. Its IUPAC name is 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
• PubChem CID: 156515192
• Molecular Formula: C60H35N3S
• Molecular Weight: 830.03 g/mol
• Exact Mass: 829.26
• IUPAC Name: 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene
• SMILES: c1ccc2c(c1)ccc1c2ccc2c1nc1c3sc4ccccc4c3cc(-c3ccc(-c4ccc(-c5ccc(-c6cc7cccnc7c7ccccc67)cc5)c5ccccc45)cc3)n21
• InChI: InChI=1S/C60H35N3S/c1-2-12-42-36(10-1)27-28-51-48(42)31-32-54-58(51)62-60-59-53(49-16-7-8-18-56(49)64-59)35-55(63(54)60)40-25-23-38(24-26-40)44-30-29-43(45-13-3-4-14-46(44)45)37-19-21-39(22-20-37)52-34-41-11-9-33-61-57(41)50-17-6-5-15-47(50)52/h1-35H
• InChIKey: SNSYXRXLWAWLSS-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.03
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

The IUPAC name of 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene (CID 156515192) is 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene.

What is the SMILES notation for 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

The canonical SMILES for 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene is c1ccc2c(c1)ccc1c2ccc2c1nc1c3sc4ccccc4c3cc(-c3ccc(-c4ccc(-c5ccc(-c6cc7cccnc7c7ccccc67)cc5)c5ccccc45)cc3)n21.

What is the InChIKey of 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

The InChIKey is SNSYXRXLWAWLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3S/c1-2-12-42-36(10-1)27-28-51-48(42)31-32-54-58(51)62-60-59-53(49-16-7-8-18-56(49)64-59)35-55(63(54)60)40-25-23-38(24-26-40)44-30-29-43(45-13-3-4-14-46(44)45)37-19-21-39(22-20-37)52-34-41-11-9-33-61-57(41)50-17-6-5-15-47(50)52/h1-35H.

What are the key properties of 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene?

3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene has a molecular weight of 830.03 g/mol, XLogP of 16.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.020,25]octacosa-1(16),3,5(13),6,8,10,14,17(26),18,20,22,24,27-tridecaene is sourced from PubChem (CID 156515192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).