N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine

C44H29NO — CID 170779350

IUPACN,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4cc5oc6ccccc6c5cc4c4ccccc34)cc2)cc1
InChIInChI=1S/C44H29NO/c1-3-11-30(12-4-1)32-19-23-35(24-20-32)45(36-25-21-33(22-26-36)31-13-5-2-6-14-31)42-27-34-28-44-41(39-17-9-10-18-43(39)46-44)29-40(34)37-15-7-8-16-38(37)42/h1-29H
InChIKeyNSJITEXJPQCOCG-UHFFFAOYSA-N
MW587.72 g/mol
LogP12.70
Rot. Bonds5

About N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine

N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine (PubChem CID 170779350) has the molecular formula C44H29NO and a molecular weight of 587.72 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine.

Molecular Properties

Compound NameN,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine
PubChem CID170779350
Molecular FormulaC44H29NO
Molecular Weight587.72 g/mol
Exact Mass587.22
IUPAC NameN,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4cc5oc6ccccc6c5cc4c4ccccc34)cc2)cc1
InChIInChI=1S/C44H29NO/c1-3-11-30(12-4-1)32-19-23-35(24-20-32)45(36-25-21-33(22-26-36)31-13-5-2-6-14-31)42-27-34-28-44-41(39-17-9-10-18-43(39)46-44)29-40(34)37-15-7-8-16-38(37)42/h1-29H
InChIKeyNSJITEXJPQCOCG-UHFFFAOYSA-N
XLogP12.70
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine with MolForge

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Related Compounds

N-naphthalen-2-yl-N-(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine
CID 170779635
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-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 88567900
N-phenyl-N-(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-14-amine
CID 170779008
N-phenanthren-9-yl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-2-amine
CID 89295821
N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 89295825
N-dibenzofuran-2-yl-N-(7-phenylphenanthren-9-yl)-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 170779179
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-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,N-bis(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-5-amine
CID 171050107
1-N-dibenzofuran-2-yl-1-N,5-N-diphenyl-5-N-(4-phenylphenyl)naphthalene-1,5-diamine
CID 166917710
N-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-N-[4-[3-(4-phenylphenyl)naphthalen-1-yl]phenyl]phenanthren-9-amine
CID 170133721

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine?
The IUPAC name of N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine (CID 170779350) is N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine.
What is the SMILES notation for N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine?
The canonical SMILES for N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4cc5oc6ccccc6c5cc4c4ccccc34)cc2)cc1.
What is the InChIKey of N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine?
The InChIKey is NSJITEXJPQCOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NO/c1-3-11-30(12-4-1)32-19-23-35(24-20-32)45(36-25-21-33(22-26-36)31-13-5-2-6-14-31)42-27-34-28-44-41(39-17-9-10-18-43(39)46-44)29-40(34)37-15-7-8-16-38(37)42/h1-29H.
What are the key properties of N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine?
N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine has a molecular weight of 587.72 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-phenylphenyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-amine is sourced from PubChem (CID 170779350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).