3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene

C51H35N5 — CID 58454119

IUPAC3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
SMILESCc1c(C)n(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2c3ccccc3c3cc(-c4cccc(-c5ccncc5)n4)c4ccccc4c3c12
InChIInChI=1S/C51H35N5/c1-32-33(2)55(37-25-23-35(24-26-37)51-54-46-19-10-11-22-47(46)56(51)36-13-4-3-5-14-36)50-41-18-9-7-16-39(41)43-31-42(38-15-6-8-17-40(38)49(43)48(32)50)45-21-12-20-44(53-45)34-27-29-52-30-28-34/h3-31H,1-2H3
InChIKeyJJLKWFVDZDBNLG-UHFFFAOYSA-N
MW717.88 g/mol
LogP12.84
Rot. Bonds5

About 3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene

3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene (PubChem CID 58454119) has the molecular formula C51H35N5 and a molecular weight of 717.88 g/mol. Its IUPAC name is 3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
PubChem CID58454119
Molecular FormulaC51H35N5
Molecular Weight717.88 g/mol
Exact Mass717.29
IUPAC Name3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
SMILESCc1c(C)n(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2c3ccccc3c3cc(-c4cccc(-c5ccncc5)n4)c4ccccc4c3c12
InChIInChI=1S/C51H35N5/c1-32-33(2)55(37-25-23-35(24-26-37)51-54-46-19-10-11-22-47(46)56(51)36-13-4-3-5-14-36)50-41-18-9-7-16-39(41)43-31-42(38-15-6-8-17-40(38)49(43)48(32)50)45-21-12-20-44(53-45)34-27-29-52-30-28-34/h3-31H,1-2H3
InChIKeyJJLKWFVDZDBNLG-UHFFFAOYSA-N
XLogP12.84
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.88
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene with MolForge

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Related Compounds

3,4-dimethyl-5,15-bis(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
CID 58454085
2-[6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-pyridinyl]-1-phenylbenzimidazole
CID 88544830
2,3-diphenyl-1-[4-(1-phenylbenzimidazol-2-yl)phenyl]-6-(6-pyridin-4-yl-2-pyridinyl)benzo[g]indole
CID 58556594
3-phenyl-19-[4-(2-phenylbenzimidazol-1-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 87414549
2,3-diphenyl-1-[4-(1-phenylbenzimidazol-2-yl)phenyl]-7-(6-pyridin-4-yl-2-pyridinyl)naphtho[2,1-e]indole
CID 58175268
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
9-[4-[6-[3-carbazol-9-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-2-pyridinyl]phenyl]carbazole
CID 58500865
4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline
CID 70958726
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
15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
CID 58454061
2-[4-[10-(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)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 167410752
2,6-diphenyl-4-[4-(2-phenylbenzimidazol-1-yl)phenyl]benzo[h]quinoline
CID 70958763

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The IUPAC name of 3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene (CID 58454119) is 3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene is Cc1c(C)n(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2c3ccccc3c3cc(-c4cccc(-c5ccncc5)n4)c4ccccc4c3c12.
What is the InChIKey of 3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The InChIKey is JJLKWFVDZDBNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N5/c1-32-33(2)55(37-25-23-35(24-26-37)51-54-46-19-10-11-22-47(46)56(51)36-13-4-3-5-14-36)50-41-18-9-7-16-39(41)43-31-42(38-15-6-8-17-40(38)49(43)48(32)50)45-21-12-20-44(53-45)34-27-29-52-30-28-34/h3-31H,1-2H3.
What are the key properties of 3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene has a molecular weight of 717.88 g/mol, XLogP of 12.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-(6-pyridin-4-yl-2-pyridinyl)-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 58454119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).