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

C45H28N2O2 — CID 177089709

IUPACN-[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
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4nc5c6cccc7oc8cccc(c5o4)c8c76)cc3)cc2)cc1
InChIInChI=1S/C45H28N2O2/c1-3-9-29(10-4-1)31-17-23-34(24-18-31)47(35-25-19-32(20-26-35)30-11-5-2-6-12-30)36-27-21-33(22-28-36)45-46-43-37-13-7-15-39-41(37)42-38(44(43)49-45)14-8-16-40(42)48-39/h1-28H
InChIKeyDLULHFHTKYTBPC-UHFFFAOYSA-N
MW628.73 g/mol
LogP12.79
Rot. Bonds6

About 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

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 (PubChem CID 177089709) has the molecular formula C45H28N2O2 and a molecular weight of 628.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177089709
Molecular FormulaC45H28N2O2
Molecular Weight628.73 g/mol
Exact Mass628.22
IUPAC NameN-[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
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4nc5c6cccc7oc8cccc(c5o4)c8c76)cc3)cc2)cc1
InChIInChI=1S/C45H28N2O2/c1-3-9-29(10-4-1)31-17-23-34(24-18-31)47(35-25-19-32(20-26-35)30-11-5-2-6-12-30)36-27-21-33(22-28-36)45-46-43-37-13-7-15-39-41(37)42-38(44(43)49-45)14-8-16-40(42)48-39/h1-28H
InChIKeyDLULHFHTKYTBPC-UHFFFAOYSA-N
XLogP12.79
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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]-N,2-diphenylaniline
CID 177089780
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
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-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-N,3-diphenylaniline
CID 171747683
4-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-4-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167123804
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
N-dibenzofuran-3-yl-4-phenyl-N-(3-phenylphenyl)-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 170122349
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
3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 171747487
3-N-dibenzofuran-2-yl-1-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171747502
N-dibenzofuran-1-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-4-amine
CID 167124362

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4nc5c6cccc7oc8cccc(c5o4)c8c76)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is DLULHFHTKYTBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O2/c1-3-9-29(10-4-1)31-17-23-34(24-18-31)47(35-25-19-32(20-26-35)30-11-5-2-6-12-30)36-27-21-33(22-28-36)45-46-43-37-13-7-15-39-41(37)42-38(44(43)49-45)14-8-16-40(42)48-39/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 628.73 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177089709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).