1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine

C49H33N3O — CID 170779508

IUPAC1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5c(ccc6cc7oc8ccccc8c7cc65)c4)c3)nc2)cc1
InChIInChI=1S/C49H33N3O/c1-4-13-34(14-5-1)37-25-28-49(50-33-37)52(39-17-8-3-9-18-39)41-20-12-19-40(31-41)51(38-15-6-2-7-16-38)42-26-27-43-35(29-42)23-24-36-30-48-46(32-45(36)43)44-21-10-11-22-47(44)53-48/h1-33H
InChIKeyBIORWIXKCJTLEL-UHFFFAOYSA-N
MW679.82 g/mol
LogP13.89
Rot. Bonds7

About 1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine

1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine (PubChem CID 170779508) has the molecular formula C49H33N3O and a molecular weight of 679.82 g/mol. Its IUPAC name is 1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine
PubChem CID170779508
Molecular FormulaC49H33N3O
Molecular Weight679.82 g/mol
Exact Mass679.26
IUPAC Name1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5c(ccc6cc7oc8ccccc8c7cc65)c4)c3)nc2)cc1
InChIInChI=1S/C49H33N3O/c1-4-13-34(14-5-1)37-25-28-49(50-33-37)52(39-17-8-3-9-18-39)41-20-12-19-40(31-41)51(38-15-6-2-7-16-38)42-26-27-43-35(29-42)23-24-36-30-48-46(32-45(36)43)44-21-10-11-22-47(44)53-48/h1-33H
InChIKeyBIORWIXKCJTLEL-UHFFFAOYSA-N
XLogP13.89
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine with MolForge

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Related Compounds

N-phenyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]-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-amine
CID 171607675
N-phenyl-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]-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-amine
CID 171607647
N-dibenzofuran-3-yl-5-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)pyridin-2-amine
CID 148819210
N-dibenzofuran-1-yl-N-(4-phenylphenyl)-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-amine
CID 170778911
N-(6-phenylnaphthalen-2-yl)-N-(3-phenylphenyl)-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-amine
CID 170779368
1-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)-3-N-phenanthren-9-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 170779449
N-dibenzofuran-3-yl-N-[3-(7-phenylphenanthren-2-yl)phenyl]dibenzofuran-3-amine
CID 138743078
5-N,11-N-di(dibenzofuran-3-yl)-5-N,11-N-bis(4-phenylphenyl)-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-5,11-diamine
CID 164813341
N-(3-phenylphenyl)-N-[3-[3-(4-phenyl-N-(6-phenylnaphthalen-2-yl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 167086989
3-N,7-N-di(dibenzofuran-3-yl)-3-N,7-N-bis(4-phenylphenyl)-[1]benzofuro[3,2-b]pyridine-3,7-diamine
CID 164813283
N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137527
N-[4-(2,4-diphenylphenyl)phenyl]-N-phenyl-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-amine
CID 176766273

Frequently Asked Questions

What is the IUPAC name of 1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine?
The IUPAC name of 1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine (CID 170779508) is 1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine.
What is the SMILES notation for 1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine?
The canonical SMILES for 1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5c(ccc6cc7oc8ccccc8c7cc65)c4)c3)nc2)cc1.
What is the InChIKey of 1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine?
The InChIKey is BIORWIXKCJTLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3O/c1-4-13-34(14-5-1)37-25-28-49(50-33-37)52(39-17-8-3-9-18-39)41-20-12-19-40(31-41)51(38-15-6-2-7-16-38)42-26-27-43-35(29-42)23-24-36-30-48-46(32-45(36)43)44-21-10-11-22-47(44)53-48/h1-33H.
What are the key properties of 1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine?
1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine has a molecular weight of 679.82 g/mol, XLogP of 13.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-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)-1-N,3-N-diphenyl-3-N-(5-phenyl-2-pyridinyl)benzene-1,3-diamine is sourced from PubChem (CID 170779508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).