2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene

C41H36N4 — CID 42609944

IUPAC2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene
SMILESc1ccc(C2c3cc(Cc4ccc5c(c4)C(c4ccccc4)C4Cn6cccc6C4N5)ccc3NC3c4cccn4CC32)cc1
InChIInChI=1S/C41H36N4/c1-3-9-28(10-4-1)38-30-22-26(15-17-34(30)42-40-32(38)24-44-19-7-13-36(40)44)21-27-16-18-35-31(23-27)39(29-11-5-2-6-12-29)33-25-45-20-8-14-37(45)41(33)43-35/h1-20,22-23,32-33,38-43H,21,24-25H2
InChIKeyGFEVPHLAUHOPOT-UHFFFAOYSA-N
MW584.77 g/mol
LogP8.74
Rot. Bonds4

About 2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene

2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene (PubChem CID 42609944) has the molecular formula C41H36N4 and a molecular weight of 584.77 g/mol. Its IUPAC name is 2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene.

Molecular Properties

Compound Name2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene
PubChem CID42609944
Molecular FormulaC41H36N4
Molecular Weight584.77 g/mol
Exact Mass584.29
IUPAC Name2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene
SMILESc1ccc(C2c3cc(Cc4ccc5c(c4)C(c4ccccc4)C4Cn6cccc6C4N5)ccc3NC3c4cccn4CC32)cc1
InChIInChI=1S/C41H36N4/c1-3-9-28(10-4-1)38-30-22-26(15-17-34(30)42-40-32(38)24-44-19-7-13-36(40)44)21-27-16-18-35-31(23-27)39(29-11-5-2-6-12-29)33-25-45-20-8-14-37(45)41(33)43-35/h1-20,22-23,32-33,38-43H,21,24-25H2
InChIKeyGFEVPHLAUHOPOT-UHFFFAOYSA-N
XLogP8.74
TPSA33.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene?
The IUPAC name of 2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene (CID 42609944) is 2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene.
What is the SMILES notation for 2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene?
The canonical SMILES for 2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene is c1ccc(C2c3cc(Cc4ccc5c(c4)C(c4ccccc4)C4Cn6cccc6C4N5)ccc3NC3c4cccn4CC32)cc1.
What is the InChIKey of 2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene?
The InChIKey is GFEVPHLAUHOPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N4/c1-3-9-28(10-4-1)38-30-22-26(15-17-34(30)42-40-32(38)24-44-19-7-13-36(40)44)21-27-16-18-35-31(23-27)39(29-11-5-2-6-12-29)33-25-45-20-8-14-37(45)41(33)43-35/h1-20,22-23,32-33,38-43H,21,24-25H2.
What are the key properties of 2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene?
2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene has a molecular weight of 584.77 g/mol, XLogP of 8.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[(2-phenyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaen-5-yl)methyl]-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,11,13-pentaene is sourced from PubChem (CID 42609944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).