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

C49H31N3 — CID 87414549

IUPAC3-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
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c4c4ccccc34)cc2)cc1
InChIInChI=1S/C49H31N3/c1-3-15-33(16-4-1)49-50-43-24-12-14-26-45(43)52(49)35-29-27-32(28-30-35)41-31-42-37-20-8-10-22-39(37)46-40-23-11-13-25-44(40)51(34-17-5-2-6-18-34)48(46)47(42)38-21-9-7-19-36(38)41/h1-31H
InChIKeyHUYMULBZDHXUIS-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.92
Rot. Bonds4

About 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

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 (PubChem CID 87414549) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID87414549
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name3-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
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c4c4ccccc34)cc2)cc1
InChIInChI=1S/C49H31N3/c1-3-15-33(16-4-1)49-50-43-24-12-14-26-45(43)52(49)35-29-27-32(28-30-35)41-31-42-37-20-8-10-22-39(37)46-40-23-11-13-25-44(40)51(34-17-5-2-6-18-34)48(46)47(42)38-21-9-7-19-36(38)41/h1-31H
InChIKeyHUYMULBZDHXUIS-UHFFFAOYSA-N
XLogP12.92
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccccc6)c5c4c4ccccc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is HUYMULBZDHXUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-3-15-33(16-4-1)49-50-43-24-12-14-26-45(43)52(49)35-29-27-32(28-30-35)41-31-42-37-20-8-10-22-39(37)46-40-23-11-13-25-44(40)51(34-17-5-2-6-18-34)48(46)47(42)38-21-9-7-19-36(38)41/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 661.81 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87414549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).