1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole

C55H34N2 — CID 167411018

IUPAC1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4cccc6ccc7cccc5c7c64)c4ccccc34)cc2)cc1
InChIInChI=1S/C55H34N2/c1-2-12-38(13-3-1)55-56-51-22-8-9-23-52(51)57(55)40-29-26-35(27-30-40)41-32-33-42(44-17-5-4-16-43(41)44)39-28-31-47-49-21-11-15-37-25-24-36-14-10-20-48(53(36)54(37)49)45-18-6-7-19-46(45)50(47)34-39/h1-34H/b48-45-,49-47-,50-46-
InChIKeyDPXKBTNVCGFEQI-JAIZEADMSA-N
MW722.89 g/mol
LogP14.95
Rot. Bonds4

About 1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole

1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole (PubChem CID 167411018) has the molecular formula C55H34N2 and a molecular weight of 722.89 g/mol. Its IUPAC name is 1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole
PubChem CID167411018
Molecular FormulaC55H34N2
Molecular Weight722.89 g/mol
Exact Mass722.27
IUPAC Name1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4cccc6ccc7cccc5c7c64)c4ccccc34)cc2)cc1
InChIInChI=1S/C55H34N2/c1-2-12-38(13-3-1)55-56-51-22-8-9-23-52(51)57(55)40-29-26-35(27-30-40)41-32-33-42(44-17-5-4-16-43(41)44)39-28-31-47-49-21-11-15-37-25-24-36-14-10-20-48(53(36)54(37)49)45-18-6-7-19-46(45)50(47)34-39/h1-34H/b48-45-,49-47-,50-46-
InChIKeyDPXKBTNVCGFEQI-JAIZEADMSA-N
XLogP14.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole with MolForge

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Related Compounds

2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]-1-phenylbenzimidazole
CID 167411559
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-1-phenylbenzimidazole
CID 167410699
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(4-pyren-1-ylphenyl)benzimidazole
CID 59010610
1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole
CID 167410373
1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole
CID 167411818
2-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
CID 167411712
2-[4-(1,8-diphenylphenanthren-3-yl)phenyl]-1-phenylbenzimidazole
CID 175392622
2-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
CID 167412067
2-(4-benzo[a]anthracen-4-ylphenyl)-1-phenylbenzimidazole
CID 59412563
1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole
CID 88544845
1,2-bis(4-naphthalen-1-ylphenyl)benzimidazole
CID 58106321
2-benzo[c]phenanthren-2-yl-1-phenylbenzimidazole
CID 58526346

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole?
The IUPAC name of 1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole (CID 167411018) is 1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole?
The canonical SMILES for 1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4cccc6ccc7cccc5c7c64)c4ccccc34)cc2)cc1.
What is the InChIKey of 1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole?
The InChIKey is DPXKBTNVCGFEQI-JAIZEADMSA-N. The full InChI is InChI=1S/C55H34N2/c1-2-12-38(13-3-1)55-56-51-22-8-9-23-52(51)57(55)40-29-26-35(27-30-40)41-32-33-42(44-17-5-4-16-43(41)44)39-28-31-47-49-21-11-15-37-25-24-36-14-10-20-48(53(36)54(37)49)45-18-6-7-19-46(45)50(47)34-39/h1-34H/b48-45-,49-47-,50-46-.
What are the key properties of 1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole?
1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole has a molecular weight of 722.89 g/mol, XLogP of 14.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 167411018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).