8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine

C45H30N2O2 — CID 177089759

IUPAC8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4oc5cccc6c7c(c(c3)c4c56)OC(c3ccccc3)N7)cc2)cc1
InChIInChI=1S/C45H30N2O2/c1-4-11-29(12-5-1)31-19-23-34(24-20-31)47(35-25-21-32(22-26-35)30-13-6-2-7-14-30)36-27-38-42-40(28-36)48-39-18-10-17-37(41(39)42)43-44(38)49-45(46-43)33-15-8-3-9-16-33/h1-28,45-46H
InChIKeyJRPPPQYJBIFBCG-UHFFFAOYSA-N
MW630.75 g/mol
LogP12.48
Rot. Bonds6

About 8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine

8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine (PubChem CID 177089759) has the molecular formula C45H30N2O2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine.

Molecular Properties

Compound Name8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine
PubChem CID177089759
Molecular FormulaC45H30N2O2
Molecular Weight630.75 g/mol
Exact Mass630.23
IUPAC Name8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4oc5cccc6c7c(c(c3)c4c56)OC(c3ccccc3)N7)cc2)cc1
InChIInChI=1S/C45H30N2O2/c1-4-11-29(12-5-1)31-19-23-34(24-20-31)47(35-25-21-32(22-26-35)30-13-6-2-7-14-30)36-27-38-42-40(28-36)48-39-18-10-17-37(41(39)42)43-44(38)49-45(46-43)33-15-8-3-9-16-33/h1-28,45-46H
InChIKeyJRPPPQYJBIFBCG-UHFFFAOYSA-N
XLogP12.48
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-(4-phenylphenyl)-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-amine
CID 169060573
N-naphthalen-2-yl-N-[4-(2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazol-10-yl)phenyl]dibenzofuran-3-amine
CID 166889205
N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-2,3-dihydrophenanthro[9,10-d][1,3]oxazol-9-amine
CID 166889500
4-naphthalen-2-yl-N-phenyl-N-[4-(2-phenyl-2,3-dihydrophenanthro[10,9-d][1,3]oxazol-5-yl)phenyl]aniline
CID 166889186
N-[4-(2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazol-10-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 166889560
N-phenyl-N-[4-(2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazol-9-yl)phenyl]naphthalen-2-amine
CID 166889312
N-phenyl-N-[4-(2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazol-10-yl)phenyl]naphthalen-1-amine
CID 166889558
N-phenyl-N-[4-(2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazol-10-yl)phenyl]naphthalen-2-amine
CID 166889557
N-[3-(2,5-diphenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazol-10-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 166889542
3-N-dibenzofuran-2-yl-1-N,1-N,3-N,5-N,5-N-pentakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118605058
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 118405736
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine?
The IUPAC name of 8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine (CID 177089759) is 8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine.
What is the SMILES notation for 8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine?
The canonical SMILES for 8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4oc5cccc6c7c(c(c3)c4c56)OC(c3ccccc3)N7)cc2)cc1.
What is the InChIKey of 8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine?
The InChIKey is JRPPPQYJBIFBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2O2/c1-4-11-29(12-5-1)31-19-23-34(24-20-31)47(35-25-21-32(22-26-35)30-13-6-2-7-14-30)36-27-38-42-40(28-36)48-39-18-10-17-37(41(39)42)43-44(38)49-45(46-43)33-15-8-3-9-16-33/h1-28,45-46H.
What are the key properties of 8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine?
8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine has a molecular weight of 630.75 g/mol, XLogP of 12.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-N,N-bis(4-phenylphenyl)-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),11(16),12,14-heptaen-3-amine is sourced from PubChem (CID 177089759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).