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

C47H28N2O2 — CID 177089746

IUPACN-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
SMILESc1ccc(-c2nc3c4cc(-c5ccc(N(c6ccccc6)c6ccc7c(ccc8ccccc87)c6)cc5)cc5oc6cccc(c3o2)c6c54)cc1
InChIInChI=1S/C47H28N2O2/c1-3-11-31(12-4-1)47-48-45-40-27-33(28-42-44(40)43-39(46(45)51-47)16-9-17-41(43)50-42)29-20-22-35(23-21-29)49(34-13-5-2-6-14-34)36-24-25-38-32(26-36)19-18-30-10-7-8-15-37(30)38/h1-28H
InChIKeyKQROGFJTROECCF-UHFFFAOYSA-N
MW652.75 g/mol
LogP13.43
Rot. Bonds5

About 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

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 (PubChem CID 177089746) has the molecular formula C47H28N2O2 and a molecular weight of 652.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID177089746
Molecular FormulaC47H28N2O2
Molecular Weight652.75 g/mol
Exact Mass652.22
IUPAC NameN-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
SMILESc1ccc(-c2nc3c4cc(-c5ccc(N(c6ccccc6)c6ccc7c(ccc8ccccc87)c6)cc5)cc5oc6cccc(c3o2)c6c54)cc1
InChIInChI=1S/C47H28N2O2/c1-3-11-31(12-4-1)47-48-45-40-27-33(28-42-44(40)43-39(46(45)51-47)16-9-17-41(43)50-42)29-20-22-35(23-21-29)49(34-13-5-2-6-14-34)36-24-25-38-32(26-36)19-18-30-10-7-8-15-37(30)38/h1-28H
InChIKeyKQROGFJTROECCF-UHFFFAOYSA-N
XLogP13.43
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 167124665
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 167128627
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167123128
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167124652
3-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-octaene
CID 177089796
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
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-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167122976
N-(4-dibenzofuran-3-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743053
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc3c4cc(-c5ccc(N(c6ccccc6)c6ccc7c(ccc8ccccc87)c6)cc5)cc5oc6cccc(c3o2)c6c54)cc1.
What is the InChIKey of 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?
The InChIKey is KQROGFJTROECCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2O2/c1-3-11-31(12-4-1)47-48-45-40-27-33(28-42-44(40)43-39(46(45)51-47)16-9-17-41(43)50-42)29-20-22-35(23-21-29)49(34-13-5-2-6-14-34)36-24-25-38-32(26-36)19-18-30-10-7-8-15-37(30)38/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 652.75 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177089746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).