9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

C52H39N3 — CID 153487432

IUPAC9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCc1ccccc1N(c1ccccc1)c1cc2c(c3ccccc13)c1c3ccccc3c(N(c3ccccc3)c3ccccc3C)cc1n2-c1ccccc1
InChIInChI=1S/C52H39N3/c1-36-20-12-18-32-45(36)53(38-22-6-3-7-23-38)47-34-49-51(43-30-16-14-28-41(43)47)52-44-31-17-15-29-42(44)48(35-50(52)55(49)40-26-10-5-11-27-40)54(39-24-8-4-9-25-39)46-33-19-13-21-37(46)2/h3-35H,1-2H3
InChIKeyKBAKNTZECDEVFN-UHFFFAOYSA-N
MW705.91 g/mol
LogP14.65
Rot. Bonds7

About 9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine

9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (PubChem CID 153487432) has the molecular formula C52H39N3 and a molecular weight of 705.91 g/mol. Its IUPAC name is 9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.

Molecular Properties

Compound Name9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
PubChem CID153487432
Molecular FormulaC52H39N3
Molecular Weight705.91 g/mol
Exact Mass705.31
IUPAC Name9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
SMILESCc1ccccc1N(c1ccccc1)c1cc2c(c3ccccc13)c1c3ccccc3c(N(c3ccccc3)c3ccccc3C)cc1n2-c1ccccc1
InChIInChI=1S/C52H39N3/c1-36-20-12-18-32-45(36)53(38-22-6-3-7-23-38)47-34-49-51(43-30-16-14-28-41(43)47)52-44-31-17-15-29-42(44)48(35-50(52)55(49)40-26-10-5-11-27-40)54(39-24-8-4-9-25-39)46-33-19-13-21-37(46)2/h3-35H,1-2H3
InChIKeyKBAKNTZECDEVFN-UHFFFAOYSA-N
XLogP14.65
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine with MolForge

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Related Compounds

9-N,15-N-bis(2-methylphenyl)-9-N,15-N-diphenyl-12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487457
9-N,9-N,15-N,15-N,12-pentakis-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487388
15-N-[3-[3-(2-methyl-N-[15-(N-(2-methylphenyl)anilino)-12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-9-N,15-N-bis(4-methylphenyl)-9-N-phenyl-12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 146540103
12-dibenzofuran-4-yl-9-N,15-N-bis(2-methylphenyl)-9-N,15-N-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487481
9-N,9-N,15-N,15-N-tetraphenyl-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487397
2-(4-carbazol-9-ylphenyl)-1-N-(2-methylphenyl)-1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 145060262
N-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylphenyl]phenyl]-2-methyl-N-phenylaniline
CID 143088757
N-[4-[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetraphenylphenyl]phenyl]-2-methyl-N-phenylaniline;ethane
CID 143088756
9-N,15-N-bis(4-benzo[c]carbazol-7-ylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 154593333
7-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)benzo[c]carbazol-5-amine
CID 145362464
N-(9,9-dimethylfluoren-2-yl)-16,16-dimethyl-N,12-diphenyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-9-amine
CID 137385905
N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine
CID 91078123

Frequently Asked Questions

What is the IUPAC name of 9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The IUPAC name of 9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine (CID 153487432) is 9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine.
What is the SMILES notation for 9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The canonical SMILES for 9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is Cc1ccccc1N(c1ccccc1)c1cc2c(c3ccccc13)c1c3ccccc3c(N(c3ccccc3)c3ccccc3C)cc1n2-c1ccccc1.
What is the InChIKey of 9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
The InChIKey is KBAKNTZECDEVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N3/c1-36-20-12-18-32-45(36)53(38-22-6-3-7-23-38)47-34-49-51(43-30-16-14-28-41(43)47)52-44-31-17-15-29-42(44)48(35-50(52)55(49)40-26-10-5-11-27-40)54(39-24-8-4-9-25-39)46-33-19-13-21-37(46)2/h3-35H,1-2H3.
What are the key properties of 9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine?
9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine has a molecular weight of 705.91 g/mol, XLogP of 14.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,15-N-bis(2-methylphenyl)-9-N,15-N,12-triphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine is sourced from PubChem (CID 153487432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).