7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole

C204H140N8OS — CID 159573966

About 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole

7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole (PubChem CID 159573966) has the molecular formula C204H140N8OS and a molecular weight of 2751.49 g/mol. Its IUPAC name is 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole.

Molecular Properties

• Compound Name: 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole
• PubChem CID: 159573966
• Molecular Formula: C204H140N8OS
• Molecular Weight: 2751.49 g/mol
• Exact Mass: 2749.09
• IUPAC Name: 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole
• SMILES: CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2cc(-c3ccc4c(ccc5c4c(-c4ccccc4)c(-c4ccccc4)n5-c4ccc5ccc6cccc7ccc4c5c67)c3)ccc12.c1ccc(-c2c(-c3ccccc3)n(-c3ccc4ccccc4c3)c3ccc4cc(-c5ccc(-c6cnc7ccccc7c6)nc5)ccc4c23)cc1.c1ccc(-c2c(-c3ccccc3)n(-c3ccc4ccccc4c3)c3ccc4cc(-c5ccc(-c6nc7ccccc7s6)cc5)ccc4c23)cc1.c1ccc(-c2c(-c3ccccc3)n(-c3cccc4ccccc34)c3ccc4cc(-c5ccc(-c6nc7ccccc7o6)cc5)ccc4c23)cc1
• InChI: InChI=1S/C62H49N.C48H31N3.C47H30N2O.C47H30N2S/c1-61(2,3)58-47-22-13-14-23-48(47)59(62(4,5)6)51-37-44(28-32-49(51)58)43-27-31-46-45(36-43)30-35-53-57(46)56(38-16-9-7-10-17-38)60(42-18-11-8-12-19-42)63(53)52-34-29-41-25-24-39-20-15-21-40-26-33-50(52)55(41)54(39)40;1-3-12-33(13-4-1)46-47-42-24-20-36(39-21-25-44(49-30-39)40-28-38-17-9-10-18-43(38)50-31-40)27-37(42)22-26-45(47)51(48(46)34-14-5-2-6-15-34)41-23-19-32-11-7-8-16-35(32)29-41;1-3-13-33(14-4-1)44-45-39-28-26-36(31-22-24-35(25-23-31)47-48-40-19-9-10-21-43(40)50-47)30-37(39)27-29-42(45)49(46(44)34-15-5-2-6-16-34)41-20-11-17-32-12-7-8-18-38(32)41;1-3-12-33(13-4-1)44-45-40-27-24-37(32-19-21-35(22-20-32)47-48-41-17-9-10-18-43(41)50-47)29-38(40)25-28-42(45)49(46(44)34-14-5-2-6-15-34)39-26-23-31-11-7-8-16-36(31)30-39/h7-37H,1-6H3;1-31H;2*1-30H
• InChIKey: MIDZTOKNQVIQHY-UHFFFAOYSA-N
• XLogP: 56.09
• TPSA: 84.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2751.49
LogP ≤ 5	56.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole?

The IUPAC name of 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole (CID 159573966) is 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole.

What is the SMILES notation for 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole?

The canonical SMILES for 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole is CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2cc(-c3ccc4c(ccc5c4c(-c4ccccc4)c(-c4ccccc4)n5-c4ccc5ccc6cccc7ccc4c5c67)c3)ccc12.c1ccc(-c2c(-c3ccccc3)n(-c3ccc4ccccc4c3)c3ccc4cc(-c5ccc(-c6cnc7ccccc7c6)nc5)ccc4c23)cc1.c1ccc(-c2c(-c3ccccc3)n(-c3ccc4ccccc4c3)c3ccc4cc(-c5ccc(-c6nc7ccccc7s6)cc5)ccc4c23)cc1.c1ccc(-c2c(-c3ccccc3)n(-c3cccc4ccccc34)c3ccc4cc(-c5ccc(-c6nc7ccccc7o6)cc5)ccc4c23)cc1.

What is the InChIKey of 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole?

The InChIKey is MIDZTOKNQVIQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49N.C48H31N3.C47H30N2O.C47H30N2S/c1-61(2,3)58-47-22-13-14-23-48(47)59(62(4,5)6)51-37-44(28-32-49(51)58)43-27-31-46-45(36-43)30-35-53-57(46)56(38-16-9-7-10-17-38)60(42-18-11-8-12-19-42)63(53)52-34-29-41-25-24-39-20-15-21-40-26-33-50(52)55(41)54(39)40;1-3-12-33(13-4-1)46-47-42-24-20-36(39-21-25-44(49-30-39)40-28-38-17-9-10-18-43(38)50-31-40)27-37(42)22-26-45(47)51(48(46)34-14-5-2-6-15-34)41-23-19-32-11-7-8-16-35(32)29-41;1-3-13-33(14-4-1)44-45-39-28-26-36(31-22-24-35(25-23-31)47-48-40-19-9-10-21-43(40)50-47)30-37(39)27-29-42(45)49(46(44)34-15-5-2-6-16-34)41-20-11-17-32-12-7-8-18-38(32)41;1-3-12-33(13-4-1)44-45-40-27-24-37(32-19-21-35(22-20-32)47-48-41-17-9-10-18-43(41)50-47)29-38(40)25-28-42(45)49(46(44)34-14-5-2-6-15-34)39-26-23-31-11-7-8-16-36(31)30-39/h7-37H,1-6H3;1-31H;2*1-30H.

What are the key properties of 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole?

7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole has a molecular weight of 2751.49 g/mol, XLogP of 56.09, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(9,10-ditert-butylanthracen-2-yl)-1,2-diphenyl-3-pyren-1-ylbenzo[e]indole;2-[4-(3-naphthalen-2-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzothiazole;2-[4-(3-naphthalen-1-yl-1,2-diphenylbenzo[e]indol-7-yl)phenyl]-1,3-benzoxazole;3-naphthalen-2-yl-1,2-diphenyl-7-(6-quinolin-3-yl-3-pyridinyl)benzo[e]indole is sourced from PubChem (CID 159573966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).