27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene

C46H28N4 — CID 58037623

IUPAC27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c6ccccc6c6nc7c8ccccc8c8ccccc8c7n6c5c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C46H28N4/c1-2-12-32(13-3-1)49-41-21-11-10-20-40(41)47-45(49)30-24-22-29(23-25-30)31-26-27-36-35-16-6-9-19-39(35)46-48-43-37-17-7-4-14-33(37)34-15-5-8-18-38(34)44(43)50(46)42(36)28-31/h1-28H
InChIKeyZMRFFTJHHOCCGT-UHFFFAOYSA-N
MW636.76 g/mol
LogP11.77
Rot. Bonds3

About 27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene

27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene (PubChem CID 58037623) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene.

Molecular Properties

Compound Name27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
PubChem CID58037623
Molecular FormulaC46H28N4
Molecular Weight636.76 g/mol
Exact Mass636.23
IUPAC Name27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
SMILESc1ccc(-n2c(-c3ccc(-c4ccc5c6ccccc6c6nc7c8ccccc8c8ccccc8c7n6c5c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C46H28N4/c1-2-12-32(13-3-1)49-41-21-11-10-20-40(41)47-45(49)30-24-22-29(23-25-30)31-26-27-36-35-16-6-9-19-39(35)46-48-43-37-17-7-4-14-33(37)34-15-5-8-18-38(34)44(43)50(46)42(36)28-31/h1-28H
InChIKeyZMRFFTJHHOCCGT-UHFFFAOYSA-N
XLogP11.77
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
The IUPAC name of 27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene (CID 58037623) is 27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene.
What is the SMILES notation for 27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
The canonical SMILES for 27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene is c1ccc(-n2c(-c3ccc(-c4ccc5c6ccccc6c6nc7c8ccccc8c8ccccc8c7n6c5c4)cc3)nc3ccccc32)cc1.
What is the InChIKey of 27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
The InChIKey is ZMRFFTJHHOCCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-2-12-32(13-3-1)49-41-21-11-10-20-40(41)47-45(49)30-24-22-29(23-25-30)31-26-27-36-35-16-6-9-19-39(35)46-48-43-37-17-7-4-14-33(37)34-15-5-8-18-38(34)44(43)50(46)42(36)28-31/h1-28H.
What are the key properties of 27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene has a molecular weight of 636.76 g/mol, XLogP of 11.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene is sourced from PubChem (CID 58037623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).