2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole

C53H36N2 — CID 155085159

IUPAC2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c(c4)=C(c4ccc6ccccc6c4)C4C(=C6CCC64)C=5c4ccc5ccccc5c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C53H36N2/c1-2-14-42(15-3-1)55-48-17-9-8-16-47(48)54-53(55)36-22-18-35(19-23-36)39-26-27-45-46(32-39)50(41-25-21-34-11-5-7-13-38(34)31-41)52-44-29-28-43(44)51(52)49(45)40-24-20-33-10-4-6-12-37(33)30-40/h1-27,30-32,44,52H,28-29H2
InChIKeyWRUCYEJCMMXUQP-UHFFFAOYSA-N
MW700.89 g/mol
LogP11.41
Rot. Bonds5

About 2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole

2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole (PubChem CID 155085159) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole
PubChem CID155085159
Molecular FormulaC53H36N2
Molecular Weight700.89 g/mol
Exact Mass700.29
IUPAC Name2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c(c4)=C(c4ccc6ccccc6c4)C4C(=C6CCC64)C=5c4ccc5ccccc5c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C53H36N2/c1-2-14-42(15-3-1)55-48-17-9-8-16-47(48)54-53(55)36-22-18-35(19-23-36)39-26-27-45-46(32-39)50(41-25-21-34-11-5-7-13-38(34)31-41)52-44-29-28-43(44)51(52)49(45)40-24-20-33-10-4-6-12-37(33)30-40/h1-27,30-32,44,52H,28-29H2
InChIKeyWRUCYEJCMMXUQP-UHFFFAOYSA-N
XLogP11.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole (CID 155085159) is 2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)=C(c4ccc6ccccc6c4)C4C(=C6CCC64)C=5c4ccc5ccccc5c4)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole?
The InChIKey is WRUCYEJCMMXUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2/c1-2-14-42(15-3-1)55-48-17-9-8-16-47(48)54-53(55)36-22-18-35(19-23-36)39-26-27-45-46(32-39)50(41-25-21-34-11-5-7-13-38(34)31-41)52-44-29-28-43(44)51(52)49(45)40-24-20-33-10-4-6-12-37(33)30-40/h1-27,30-32,44,52H,28-29H2.
What are the key properties of 2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole?
2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole has a molecular weight of 700.89 g/mol, XLogP of 11.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,9-dinaphthalen-2-yl-12-tetracyclo[8.4.0.03,8.04,7]tetradeca-1,3,9,11,13-pentaenyl)phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 155085159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).