3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine

C62H41N3O — CID 170779241

IUPAC3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cccc(N(c4ccc5ccc6cc7oc8ccccc8c7cc6c5c4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C62H41N3O/c1-4-16-42(17-5-1)44-18-14-23-48(36-44)63(46-19-6-2-7-20-46)49-24-15-25-50(38-49)64(52-34-35-60-57(40-52)53-26-10-12-28-59(53)65(60)47-21-8-3-9-22-47)51-33-32-43-30-31-45-37-62-58(41-56(45)55(43)39-51)54-27-11-13-29-61(54)66-62/h1-41H
InChIKeyGQHWUKIJLDKZOY-UHFFFAOYSA-N
MW844.03 g/mol
LogP17.60
Rot. Bonds8

About 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine

3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine (PubChem CID 170779241) has the molecular formula C62H41N3O and a molecular weight of 844.03 g/mol. Its IUPAC name is 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine
PubChem CID170779241
Molecular FormulaC62H41N3O
Molecular Weight844.03 g/mol
Exact Mass843.32
IUPAC Name3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cccc(N(c4ccc5ccc6cc7oc8ccccc8c7cc6c5c4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C62H41N3O/c1-4-16-42(17-5-1)44-18-14-23-48(36-44)63(46-19-6-2-7-20-46)49-24-15-25-50(38-49)64(52-34-35-60-57(40-52)53-26-10-12-28-59(53)65(60)47-21-8-3-9-22-47)51-33-32-43-30-31-45-37-62-58(41-56(45)55(43)39-51)54-27-11-13-29-61(54)66-62/h1-41H
InChIKeyGQHWUKIJLDKZOY-UHFFFAOYSA-N
XLogP17.60
TPSA24.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.03
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine with MolForge

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Related Compounds

N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-9-phenyl-N-(3-phenylphenyl)carbazol-3-amine
CID 170779636
N-naphtho[2,3-b][1]benzofuran-9-yl-9-phenyl-N-(3-phenylphenyl)carbazol-3-amine
CID 163536475
7-N-dibenzofuran-3-yl-3-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-7-N-(3-phenylphenyl)dibenzofuran-3,7-diamine
CID 170410174
N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 118462582
N,9-diphenyl-N-[3-(9-phenyl-16-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaen-5-yl)phenyl]carbazol-2-amine
CID 140905639
3-N,7-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)-7-N-(3-phenylphenyl)dibenzofuran-3,7-diamine
CID 170410173
N-(4-dibenzofuran-2-ylphenyl)-N-phenanthren-3-yl-9-phenylcarbazol-3-amine
CID 168809759
3-N-dibenzofuran-2-yl-1-N,3-N-diphenyl-5-(9-phenylcarbazol-3-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 176781523
N-dibenzofuran-2-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-2-amine;4-phenyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-phenyl-4-(9-phenylcarbazol-3-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 158933576
N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-3-amine
CID 170033937
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)aniline;N-(4-dibenzofuran-2-ylphenyl)-6,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]carbazol-3-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-4-(4-phenylphenyl)aniline;9-phenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]carbazol-3-amine
CID 158901637
N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-yl)-N,9-diphenylcarbazol-2-amine
CID 170779093

Frequently Asked Questions

What is the IUPAC name of 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine (CID 170779241) is 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2cccc(N(c3ccccc3)c3cccc(N(c4ccc5ccc6cc7oc8ccccc8c7cc6c5c4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)c2)cc1.
What is the InChIKey of 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine?
The InChIKey is GQHWUKIJLDKZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3O/c1-4-16-42(17-5-1)44-18-14-23-48(36-44)63(46-19-6-2-7-20-46)49-24-15-25-50(38-49)64(52-34-35-60-57(40-52)53-26-10-12-28-59(53)65(60)47-21-8-3-9-22-47)51-33-32-43-30-31-45-37-62-58(41-56(45)55(43)39-51)54-27-11-13-29-61(54)66-62/h1-41H.
What are the key properties of 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine?
3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine has a molecular weight of 844.03 g/mol, XLogP of 17.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 170779241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).