N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine

C45H29N3O2 — CID 177089761

IUPACN,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3nc4c5cccc6oc7c(N(c8ccccc8)c8ccccc8)ccc(c4o3)c7c65)cc2)cc1
InChIInChI=1S/C45H29N3O2/c1-5-14-31(15-6-1)47(32-16-7-2-8-17-32)35-26-24-30(25-27-35)45-46-42-36-22-13-23-39-40(36)41-37(43(42)50-45)28-29-38(44(41)49-39)48(33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-29H
InChIKeyCAHHGVBVRKKUJH-UHFFFAOYSA-N
MW643.75 g/mol
LogP12.92
Rot. Bonds7

About N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine

N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine (PubChem CID 177089761) has the molecular formula C45H29N3O2 and a molecular weight of 643.75 g/mol. Its IUPAC name is N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine.

Molecular Properties

Compound NameN,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine
PubChem CID177089761
Molecular FormulaC45H29N3O2
Molecular Weight643.75 g/mol
Exact Mass643.23
IUPAC NameN,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3nc4c5cccc6oc7c(N(c8ccccc8)c8ccccc8)ccc(c4o3)c7c65)cc2)cc1
InChIInChI=1S/C45H29N3O2/c1-5-14-31(15-6-1)47(32-16-7-2-8-17-32)35-26-24-30(25-27-35)45-46-42-36-22-13-23-39-40(36)41-37(43(42)50-45)28-29-38(44(41)49-39)48(33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-29H
InChIKeyCAHHGVBVRKKUJH-UHFFFAOYSA-N
XLogP12.92
TPSA45.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine with MolForge

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Related Compounds

N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 177089709
N-[4-(7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-8-yl)phenyl]-N,2-diphenylaniline
CID 177089780
N-phenyl-N-[4-(8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-13-yl)phenyl]phenanthren-2-amine
CID 177089746
N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine
CID 170122328
N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-N,3-diphenylaniline
CID 171747683
3-N-naphthalen-2-yl-1-N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171747409
N,N-diphenyl-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]oxazol-5-amine
CID 171747533
N,4-diphenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-e][1,3]benzoxazol-4-yl)phenyl]aniline
CID 176851605
4-N,7-N-di(dibenzofuran-2-yl)-4-N,7-N,2-triphenylbenzo[g][1,3]benzoxazole-4,7-diamine
CID 170248031
2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine
CID 171747477
N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-7-amine
CID 170395135
N-dibenzofuran-3-yl-2-phenyl-N-(4-phenylphenyl)benzo[g][1,3]benzoxazol-4-amine
CID 170023425

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine?
The IUPAC name of N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine (CID 177089761) is N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine.
What is the SMILES notation for N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine?
The canonical SMILES for N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine is c1ccc(N(c2ccccc2)c2ccc(-c3nc4c5cccc6oc7c(N(c8ccccc8)c8ccccc8)ccc(c4o3)c7c65)cc2)cc1.
What is the InChIKey of N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine?
The InChIKey is CAHHGVBVRKKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O2/c1-5-14-31(15-6-1)47(32-16-7-2-8-17-32)35-26-24-30(25-27-35)45-46-42-36-22-13-23-39-40(36)41-37(43(42)50-45)28-29-38(44(41)49-39)48(33-18-9-3-10-19-33)34-20-11-4-12-21-34/h1-29H.
What are the key properties of N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine?
N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine has a molecular weight of 643.75 g/mol, XLogP of 12.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-2-amine is sourced from PubChem (CID 177089761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).