(1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine

C33H29N3 — CID 94903616

IUPAC(1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine
SMILESC1=C/C(=N\c2ccccc2)C=C2C1=N[C@@]13CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23
InChIInChI=1S/C33H29N3/c1-4-12-24(13-5-1)28-23-31(25-14-6-2-7-15-25)36-32-22-27(34-26-16-8-3-9-17-26)19-20-30(32)35-33(36)21-11-10-18-29(28)33/h1-9,12-17,19-20,22-23,28-29H,10-11,18,21H2/b34-27+/t28-,29+,33+/m0/s1
InChIKeyORCOQVONIHTFKF-JDZLXOADSA-N
MW467.62 g/mol
LogP7.69
Rot. Bonds3

About (1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine

(1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine (PubChem CID 94903616) has the molecular formula C33H29N3 and a molecular weight of 467.62 g/mol. Its IUPAC name is (1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine.

Molecular Properties

Compound Name(1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine
PubChem CID94903616
Molecular FormulaC33H29N3
Molecular Weight467.62 g/mol
Exact Mass467.24
IUPAC Name(1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine
SMILESC1=C/C(=N\c2ccccc2)C=C2C1=N[C@@]13CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23
InChIInChI=1S/C33H29N3/c1-4-12-24(13-5-1)28-23-31(25-14-6-2-7-15-25)36-32-22-27(34-26-16-8-3-9-17-26)19-20-30(32)35-33(36)21-11-10-18-29(28)33/h1-9,12-17,19-20,22-23,28-29H,10-11,18,21H2/b34-27+/t28-,29+,33+/m0/s1
InChIKeyORCOQVONIHTFKF-JDZLXOADSA-N
XLogP7.69
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine with MolForge

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Related Compounds

(1R,6R,7R)-7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one
CID 7075427
2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol
CID 3770419
(1R,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-one
CID 40995067
2-[(1S,16R,17R)-14,16-diphenyl-2,13-diazapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-2,4,6,8,11,14-hexaen-10-ylidene]propanedinitrile
CID 94908995
(1S,6R)-N-cyclohexyl-14,21-diazapentacyclo[12.7.0.01,6.08,13.015,20]henicosa-8(13),15,18,20-tetraen-17-imine
CID 6580318
(4R,4aR,8aS)-2,4-diphenyl-4,4a,5,6,7,8-hexahydrothiochromene-8a-thiol
CID 11869864
(4aS)-1,4a-diphenyl-3,4-dihydropyrido[1,2-a]benzimidazol-8-one
CID 919349
2,3-diphenyl-1,4-diazaspiro[4.4]nona-1,3-diene
CID 757371
(1R,6S,7R)-3,3-dimethyl-7,9-diphenyl-4,17-dioxa-10-azatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,13,15-tetraene
CID 7336270
(5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]
CID 92844119
1,3-dicyclohexyl-2,2-dimethyl-N-phenyl-1,3,2-diazasiletidin-4-imine
CID 102041860
(5S,6S)-6-phenyl-1-azaspiro[4.5]decane
CID 97356341

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine?
The IUPAC name of (1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine (CID 94903616) is (1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine.
What is the SMILES notation for (1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine?
The canonical SMILES for (1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine is C1=C/C(=N\c2ccccc2)C=C2C1=N[C@@]13CCCC[C@@H]1[C@H](c1ccccc1)C=C(c1ccccc1)N23.
What is the InChIKey of (1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine?
The InChIKey is ORCOQVONIHTFKF-JDZLXOADSA-N. The full InChI is InChI=1S/C33H29N3/c1-4-12-24(13-5-1)28-23-31(25-14-6-2-7-15-25)36-32-22-27(34-26-16-8-3-9-17-26)19-20-30(32)35-33(36)21-11-10-18-29(28)33/h1-9,12-17,19-20,22-23,28-29H,10-11,18,21H2/b34-27+/t28-,29+,33+/m0/s1.
What are the key properties of (1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine?
(1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine has a molecular weight of 467.62 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-N,7,9-triphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-imine is sourced from PubChem (CID 94903616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).