(14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene

C45H36N4 — CID 129311433

IUPAC(14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene
SMILESCCC1Nc2ccccc2N1c1ccc(N2c3ccccc3-c3c(c4ccccc4n3-c3ccc4ccccc4c3)[C@@H]3C=CC=CC32)cc1
InChIInChI=1S/C45H36N4/c1-2-43-46-38-18-8-12-22-42(38)48(43)33-27-25-32(26-28-33)47-39-19-9-5-15-35(39)44-36-16-6-10-20-40(36)49(45(44)37-17-7-11-21-41(37)47)34-24-23-30-13-3-4-14-31(30)29-34/h3-29,35,39,43,46H,2H2,1H3/t35-,39?,43?/m1/s1
InChIKeyJUROPCCZISTZCE-BVOXRYHYSA-N
MW632.81 g/mol
LogP11.48
Rot. Bonds4

About (14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene

(14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene (PubChem CID 129311433) has the molecular formula C45H36N4 and a molecular weight of 632.81 g/mol. Its IUPAC name is (14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene.

Molecular Properties

Compound Name(14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene
PubChem CID129311433
Molecular FormulaC45H36N4
Molecular Weight632.81 g/mol
Exact Mass632.29
IUPAC Name(14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene
SMILESCCC1Nc2ccccc2N1c1ccc(N2c3ccccc3-c3c(c4ccccc4n3-c3ccc4ccccc4c3)[C@@H]3C=CC=CC32)cc1
InChIInChI=1S/C45H36N4/c1-2-43-46-38-18-8-12-22-42(38)48(43)33-27-25-32(26-28-33)47-39-19-9-5-15-35(39)44-36-16-6-10-20-40(36)49(45(44)37-17-7-11-21-41(37)47)34-24-23-30-13-3-4-14-31(30)29-34/h3-29,35,39,43,46H,2H2,1H3/t35-,39?,43?/m1/s1
InChIKeyJUROPCCZISTZCE-BVOXRYHYSA-N
XLogP11.48
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene?
The IUPAC name of (14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene (CID 129311433) is (14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene.
What is the SMILES notation for (14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene?
The canonical SMILES for (14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene is CCC1Nc2ccccc2N1c1ccc(N2c3ccccc3-c3c(c4ccccc4n3-c3ccc4ccccc4c3)[C@@H]3C=CC=CC32)cc1.
What is the InChIKey of (14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene?
The InChIKey is JUROPCCZISTZCE-BVOXRYHYSA-N. The full InChI is InChI=1S/C45H36N4/c1-2-43-46-38-18-8-12-22-42(38)48(43)33-27-25-32(26-28-33)47-39-19-9-5-15-35(39)44-36-16-6-10-20-40(36)49(45(44)37-17-7-11-21-41(37)47)34-24-23-30-13-3-4-14-31(30)29-34/h3-29,35,39,43,46H,2H2,1H3/t35-,39?,43?/m1/s1.
What are the key properties of (14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene?
(14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene has a molecular weight of 632.81 g/mol, XLogP of 11.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[4-(2-ethyl-2,3-dihydrobenzimidazol-1-yl)phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,10,12,16,18,20-nonaene is sourced from PubChem (CID 129311433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).