4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene

C46H27N5 — CID 170238062

IUPAC4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene
SMILESc1ccc(-n2c(-c3cccc(-n4c5ccccc5c5c6cccc7c8nccc9c%10ccccc%10n(c(cc54)c76)c98)c3)nc3ccccc32)cc1
InChIInChI=1S/C46H27N5/c1-2-13-29(14-3-1)50-39-23-9-6-20-36(39)48-46(50)28-12-10-15-30(26-28)49-38-22-8-5-17-33(38)42-34-18-11-19-35-43(34)41(27-40(42)49)51-37-21-7-4-16-31(37)32-24-25-47-44(35)45(32)51/h1-27H
InChIKeyPXUIGNTZKSDZKZ-UHFFFAOYSA-N
MW649.76 g/mol
LogP11.49
Rot. Bonds3

About 4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene

4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene (PubChem CID 170238062) has the molecular formula C46H27N5 and a molecular weight of 649.76 g/mol. Its IUPAC name is 4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene.

Molecular Properties

Compound Name4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene
PubChem CID170238062
Molecular FormulaC46H27N5
Molecular Weight649.76 g/mol
Exact Mass649.23
IUPAC Name4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene
SMILESc1ccc(-n2c(-c3cccc(-n4c5ccccc5c5c6cccc7c8nccc9c%10ccccc%10n(c(cc54)c76)c98)c3)nc3ccccc32)cc1
InChIInChI=1S/C46H27N5/c1-2-13-29(14-3-1)50-39-23-9-6-20-36(39)48-46(50)28-12-10-15-30(26-28)49-38-22-8-5-17-33(38)42-34-18-11-19-35-43(34)41(27-40(42)49)51-37-21-7-4-16-31(37)32-24-25-47-44(35)45(32)51/h1-27H
InChIKeyPXUIGNTZKSDZKZ-UHFFFAOYSA-N
XLogP11.49
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene with MolForge

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Related Compounds

2-carbazol-9-yl-9-[3-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 144777561
12-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
CID 118330831
25-[3-(1-phenylbenzimidazol-2-yl)phenyl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432665
9-[3-[2,4-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole
CID 58500891
9-[3-[10-(3-carbazol-9-ylphenyl)-2-[10-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]anthracen-9-yl]anthracen-9-yl]phenyl]carbazole
CID 58963335
3-phenyl-14-[3-(2-phenylbenzimidazol-1-yl)phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123588
3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole
CID 126493490
11-phenyl-12-[4-(2-phenylbenzimidazol-1-yl)phenyl]indolo[2,3-a]carbazole
CID 90324561
9-[4-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 58470934
9-phenyl-1,3-bis[3-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 118448479
6-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]benzo[h]quinoline
CID 146976715
9-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole
CID 58500868

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene?
The IUPAC name of 4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene (CID 170238062) is 4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene.
What is the SMILES notation for 4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene?
The canonical SMILES for 4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene is c1ccc(-n2c(-c3cccc(-n4c5ccccc5c5c6cccc7c8nccc9c%10ccccc%10n(c(cc54)c76)c98)c3)nc3ccccc32)cc1.
What is the InChIKey of 4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene?
The InChIKey is PXUIGNTZKSDZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N5/c1-2-13-29(14-3-1)50-39-23-9-6-20-36(39)48-46(50)28-12-10-15-30(26-28)49-38-22-8-5-17-33(38)42-34-18-11-19-35-43(34)41(27-40(42)49)51-37-21-7-4-16-31(37)32-24-25-47-44(35)45(32)51/h1-27H.
What are the key properties of 4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene?
4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene has a molecular weight of 649.76 g/mol, XLogP of 11.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-phenylbenzimidazol-2-yl)phenyl]-4,18,28-triazaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,27.028,30]triaconta-1(29),2,5,7,9,11,13,15,17,19,21(30),22,24,26-tetradecaene is sourced from PubChem (CID 170238062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).