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

C44H27N5 — CID 90432665

IUPAC25-[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
SMILESc1ccc(-n2c(-c3cccc(-n4c5ccccc5c5c6c7ccccc7n7c8ccccc8nc7c6ccc54)c3)nc3ccccc32)cc1
InChIInChI=1S/C44H27N5/c1-2-14-29(15-3-1)48-38-23-10-6-19-34(38)45-43(48)28-13-12-16-30(27-28)47-36-21-8-5-18-32(36)42-40(47)26-25-33-41(42)31-17-4-9-22-37(31)49-39-24-11-7-20-35(39)46-44(33)49/h1-27H
InChIKeyQNKWEAGAUSBUTD-UHFFFAOYSA-N
MW625.74 g/mol
LogP10.90
Rot. Bonds3

About 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

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 (PubChem CID 90432665) has the molecular formula C44H27N5 and a molecular weight of 625.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name25-[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
PubChem CID90432665
Molecular FormulaC44H27N5
Molecular Weight625.74 g/mol
Exact Mass625.23
IUPAC Name25-[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
SMILESc1ccc(-n2c(-c3cccc(-n4c5ccccc5c5c6c7ccccc7n7c8ccccc8nc7c6ccc54)c3)nc3ccccc32)cc1
InChIInChI=1S/C44H27N5/c1-2-14-29(15-3-1)48-38-23-10-6-19-34(38)45-43(48)28-13-12-16-30(27-28)47-36-21-8-5-18-32(36)42-40(47)26-25-33-41(42)31-17-4-9-22-37(31)49-39-24-11-7-20-35(39)46-44(33)49/h1-27H
InChIKeyQNKWEAGAUSBUTD-UHFFFAOYSA-N
XLogP10.90
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

25-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]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 90432567
25-(3-pyridin-4-ylphenyl)-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 90432572
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
21-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,10,21-triazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432698
25-(4,6-diphenylpyrimidin-2-yl)-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 90432339
5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-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 58037670
10,33-diphenyl-10,15,22,33-tetrazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 159338083
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
9-phenyl-21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122762
10-phenyl-33-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27,29,31,34-hexadecaene
CID 140956344
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c(-c3cccc(-n4c5ccccc5c5c6c7ccccc7n7c8ccccc8nc7c6ccc54)c3)nc3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is QNKWEAGAUSBUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5/c1-2-14-29(15-3-1)48-38-23-10-6-19-34(38)45-43(48)28-13-12-16-30(27-28)47-36-21-8-5-18-32(36)42-40(47)26-25-33-41(42)31-17-4-9-22-37(31)49-39-24-11-7-20-35(39)46-44(33)49/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 625.74 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90432665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).