10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C43H40N6 — CID 164805519

IUPAC10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCC1(C)CCC(C)(C)c2c1nc(-c1cccc(C(C)(C)c3ccc4c(n3)c3ncccc3c3nc5ccccc5n43)c1)n2-c1ccccc1
InChIInChI=1S/C43H40N6/c1-41(2)23-24-42(3,4)38-37(41)47-39(48(38)29-16-8-7-9-17-29)27-14-12-15-28(26-27)43(5,6)34-22-21-33-36(46-34)35-30(18-13-25-44-35)40-45-31-19-10-11-20-32(31)49(33)40/h7-22,25-26H,23-24H2,1-6H3
InChIKeyWOSQZQSFIDXCTB-UHFFFAOYSA-N
MW640.84 g/mol
LogP10.11
Rot. Bonds4

About 10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 164805519) has the molecular formula C43H40N6 and a molecular weight of 640.84 g/mol. Its IUPAC name is 10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID164805519
Molecular FormulaC43H40N6
Molecular Weight640.84 g/mol
Exact Mass640.33
IUPAC Name10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCC1(C)CCC(C)(C)c2c1nc(-c1cccc(C(C)(C)c3ccc4c(n3)c3ncccc3c3nc5ccccc5n43)c1)n2-c1ccccc1
InChIInChI=1S/C43H40N6/c1-41(2)23-24-42(3,4)38-37(41)47-39(48(38)29-16-8-7-9-17-29)27-14-12-15-28(26-27)43(5,6)34-22-21-33-36(46-34)35-30(18-13-25-44-35)40-45-31-19-10-11-20-32(31)49(33)40/h7-22,25-26H,23-24H2,1-6H3
InChIKeyWOSQZQSFIDXCTB-UHFFFAOYSA-N
XLogP10.11
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.84
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene with MolForge

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Related Compounds

6-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]benzo[h]quinoline
CID 146976715
3,4-diphenyl-15-[2-(3-pyridin-2-ylphenyl)propan-2-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 164805052
6-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]benzo[h]quinoline
CID 155792535
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
4-[(12-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610262
4-[(10-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611199
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
2-tert-butyl-5-(3-pyrido[3,2-b]indol-5-ylphenyl)pyrido[3,2-b]indole
CID 67988496
7,17-diphenyl-7,17,22,29,31-pentazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30(35),31,33-hexadecaene
CID 140956283
3-phenyl-4-(2,4,6-trimethylphenyl)-2,5,11,14-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 176776045
2-[3-(9-phenylcarbazol-3-yl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-4-yl]propan-2-ol
CID 162152915
4-(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 149202227

Frequently Asked Questions

What is the IUPAC name of 10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of 10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 164805519) is 10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is CC1(C)CCC(C)(C)c2c1nc(-c1cccc(C(C)(C)c3ccc4c(n3)c3ncccc3c3nc5ccccc5n43)c1)n2-c1ccccc1.
What is the InChIKey of 10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is WOSQZQSFIDXCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N6/c1-41(2)23-24-42(3,4)38-37(41)47-39(48(38)29-16-8-7-9-17-29)27-14-12-15-28(26-27)43(5,6)34-22-21-33-36(46-34)35-30(18-13-25-44-35)40-45-31-19-10-11-20-32(31)49(33)40/h7-22,25-26H,23-24H2,1-6H3.
What are the key properties of 10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 640.84 g/mol, XLogP of 10.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 164805519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).