3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

C50H34N2O — CID 170779354

IUPAC3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4c5c(ccc6ccccc65)cc5oc6ccccc6c45)c3)cc2)cc1
InChIInChI=1S/C50H34N2O/c1-4-15-35(16-5-1)36-29-31-41(32-30-36)51(39-18-6-2-7-19-39)42-22-14-23-43(34-42)52(40-20-8-3-9-21-40)50-48-38(28-27-37-17-10-11-24-44(37)48)33-47-49(50)45-25-12-13-26-46(45)53-47/h1-34H
InChIKeyUFDLSFYQAXQDQB-UHFFFAOYSA-N
MW678.84 g/mol
LogP14.50
Rot. Bonds7

About 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 170779354) has the molecular formula C50H34N2O and a molecular weight of 678.84 g/mol. Its IUPAC name is 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-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),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID170779354
Molecular FormulaC50H34N2O
Molecular Weight678.84 g/mol
Exact Mass678.27
IUPAC Name3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4c5c(ccc6ccccc65)cc5oc6ccccc6c45)c3)cc2)cc1
InChIInChI=1S/C50H34N2O/c1-4-15-35(16-5-1)36-29-31-41(32-30-36)51(39-18-6-2-7-19-39)42-22-14-23-43(34-42)52(40-20-8-3-9-21-40)50-48-38(28-27-37-17-10-11-24-44(37)48)33-47-49(50)45-25-12-13-26-46(45)53-47/h1-34H
InChIKeyUFDLSFYQAXQDQB-UHFFFAOYSA-N
XLogP14.50
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine with MolForge

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Related Compounds

N-phenyl-N-[3-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-2-amine
CID 170030263
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 176616745
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170030567
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-2-amine
CID 170030395
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-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 167181669
N-[4-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 170127431
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
9-N,11-N-diphenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine
CID 166856411
N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-2-amine
CID 170030394
5-naphthalen-2-yl-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-2-amine
CID 176765183
N-[4-(5-naphthalen-2-ylnaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-N,3-diphenylaniline
CID 176765144

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),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-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),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (CID 170779354) is 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-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),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-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),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4c5c(ccc6ccccc65)cc5oc6ccccc6c45)c3)cc2)cc1.
What is the InChIKey of 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is UFDLSFYQAXQDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O/c1-4-15-35(16-5-1)36-29-31-41(32-30-36)51(39-18-6-2-7-19-39)42-22-14-23-43(34-42)52(40-20-8-3-9-21-40)50-48-38(28-27-37-17-10-11-24-44(37)48)33-47-49(50)45-25-12-13-26-46(45)53-47/h1-34H.
What are the key properties of 3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
3-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 678.84 g/mol, XLogP of 14.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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),4,6,8,12,14,16,18,20-decaen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 170779354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).