3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene

C52H37N — CID 118387757

IUPAC3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene
SMILESc1ccc(C2c3c(c4c(c5[nH]c6ccccc6c35)C(c3ccccc3)(c3ccccc3)C4c3ccccc3)C2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H37N/c1-7-21-35(22-8-1)46-44-43-41-33-19-20-34-42(41)53-50(43)49-45(48(44)51(46,37-25-11-3-12-26-37)38-27-13-4-14-28-38)47(36-23-9-2-10-24-36)52(49,39-29-15-5-16-30-39)40-31-17-6-18-32-40/h1-34,46-47,53H
InChIKeyMDKWNRLOGPINPI-UHFFFAOYSA-N
MW675.88 g/mol
LogP12.28
Rot. Bonds6

About 3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene

3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene (PubChem CID 118387757) has the molecular formula C52H37N and a molecular weight of 675.88 g/mol. Its IUPAC name is 3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene.

Molecular Properties

Compound Name3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene
PubChem CID118387757
Molecular FormulaC52H37N
Molecular Weight675.88 g/mol
Exact Mass675.29
IUPAC Name3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene
SMILESc1ccc(C2c3c(c4c(c5[nH]c6ccccc6c35)C(c3ccccc3)(c3ccccc3)C4c3ccccc3)C2(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H37N/c1-7-21-35(22-8-1)46-44-43-41-33-19-20-34-42(41)53-50(43)49-45(48(44)51(46,37-25-11-3-12-26-37)38-27-13-4-14-28-38)47(36-23-9-2-10-24-36)52(49,39-29-15-5-16-30-39)40-31-17-6-18-32-40/h1-34,46-47,53H
InChIKeyMDKWNRLOGPINPI-UHFFFAOYSA-N
XLogP12.28
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.88
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze 3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677
6,7-diphenyl-7,12-dihydro-5H-indolo[3,2-c]carbazol-6-ol
CID 139234697
6,11-diphenyl-5H-benzo[b]carbazole
CID 10785338
1,2,3,4-tetrabromo-9H-carbazole
CID 70631482
1-bromo-4-phenyl-9H-carbazole
CID 152676128
4-phenyl-9H-carbazole
CID 22990274
3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
CID 10638837
5,10-dihydroindolo[3,2-b]indole;molecular hydrogen
CID 145382713
4-bromo-2,9-dihydropyrido[3,4-b]indol-1-one
CID 178165297
ethane;4-phenyl-9H-carbazole
CID 168948755
6,13-diazatetracyclo[12.4.0.02,5.07,12]octadeca-1(18),2(5),7,9,11,14,16-heptaene-3,4-dione
CID 51038700
3-phenyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2(7),3,5,8,10,12,14(19),15,17,21,23-dodecaen-18-amine
CID 164733943

Frequently Asked Questions

What is the IUPAC name of 3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene?
The IUPAC name of 3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene (CID 118387757) is 3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene.
What is the SMILES notation for 3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene?
The canonical SMILES for 3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene is c1ccc(C2c3c(c4c(c5[nH]c6ccccc6c35)C(c3ccccc3)(c3ccccc3)C4c3ccccc3)C2(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene?
The InChIKey is MDKWNRLOGPINPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N/c1-7-21-35(22-8-1)46-44-43-41-33-19-20-34-42(41)53-50(43)49-45(48(44)51(46,37-25-11-3-12-26-37)38-27-13-4-14-28-38)47(36-23-9-2-10-24-36)52(49,39-29-15-5-16-30-39)40-31-17-6-18-32-40/h1-34,46-47,53H.
What are the key properties of 3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene?
3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene has a molecular weight of 675.88 g/mol, XLogP of 12.28, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,7,7,8-hexakis-phenyl-17-azapentacyclo[8.7.0.02,5.06,9.011,16]heptadeca-1,5,9,11,13,15-hexaene is sourced from PubChem (CID 118387757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).