N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline

C50H32N2O — CID 90336954

IUPACN,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5c(cc4c4cc6c(cc34)oc3ccccc36)c3ccccc3n5-c3ccccc3)cc2)cc1
InChIInChI=1S/C50H32N2O/c1-4-14-35(15-5-1)51(36-16-6-2-7-17-36)38-26-24-33(25-27-38)41-28-34-29-48-45(39-20-10-12-22-47(39)52(48)37-18-8-3-9-19-37)30-42(34)43-31-46-40-21-11-13-23-49(40)53-50(46)32-44(41)43/h1-32H
InChIKeyQMFKJTPYGXZJTE-UHFFFAOYSA-N
MW676.82 g/mol
LogP14.13
Rot. Bonds5

About N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline

N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline (PubChem CID 90336954) has the molecular formula C50H32N2O and a molecular weight of 676.82 g/mol. Its IUPAC name is N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline
PubChem CID90336954
Molecular FormulaC50H32N2O
Molecular Weight676.82 g/mol
Exact Mass676.25
IUPAC NameN,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5c(cc4c4cc6c(cc34)oc3ccccc36)c3ccccc3n5-c3ccccc3)cc2)cc1
InChIInChI=1S/C50H32N2O/c1-4-14-35(15-5-1)51(36-16-6-2-7-17-36)38-26-24-33(25-27-38)41-28-34-29-48-45(39-20-10-12-22-47(39)52(48)37-18-8-3-9-19-37)30-42(34)43-31-46-40-21-11-13-23-49(40)53-50(46)32-44(41)43/h1-32H
InChIKeyQMFKJTPYGXZJTE-UHFFFAOYSA-N
XLogP14.13
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline with MolForge

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Related Compounds

16-(1-benzothiophen-3-yl)-26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;N,N-diphenyl-4-(26-phenyl-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)aniline;26-phenyl-16-(9-phenylcarbazol-3-yl)-11-oxa-26-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene
CID 159599427
N,9-diphenyl-N-(5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19,21,23,26-dodecaen-8-yl)carbazol-2-amine
CID 170235145
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-18-yl)-N,9-diphenylcarbazol-2-amine
CID 170779093
16-dibenzofuran-2-yl-11-oxa-26-thiaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;16-dibenzothiophen-4-yl-11-oxa-26-thiaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaene;4-(11-oxa-26-thiaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)-N,N-diphenylaniline;3-(11-oxa-26-thiaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1,3,5,7,9,12,14,16,18,20,22,24,27-tridecaen-16-yl)-9-phenylcarbazole
CID 159889458
4-[4-[3-dibenzofuran-2-yl-5-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]-N,N-diphenylaniline
CID 121443581
4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 135164572
N,N-diphenyl-11-[4-(N-phenylanilino)phenyl]-[1]benzofuro[3,2-b]carbazol-8-amine
CID 90050696
N-[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline
CID 118405567
5-[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 90252504
7-N,19-N-di(dibenzofuran-2-yl)-19-N-[7-[4-[3-(N-[4-(10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)phenyl]anilino)carbazol-9-yl]phenyl]-9-phenylcarbazol-2-yl]-7-N-(9-phenylcarbazol-2-yl)-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 166829778
N,9-diphenyl-N-[3-(9-phenyl-16-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaen-5-yl)phenyl]carbazol-2-amine
CID 140905639
3-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)-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(3-phenylphenyl)benzene-1,3-diamine
CID 170779241

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline?
The IUPAC name of N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline (CID 90336954) is N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline.
What is the SMILES notation for N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline?
The canonical SMILES for N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline is c1ccc(N(c2ccccc2)c2ccc(-c3cc4cc5c(cc4c4cc6c(cc34)oc3ccccc36)c3ccccc3n5-c3ccccc3)cc2)cc1.
What is the InChIKey of N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline?
The InChIKey is QMFKJTPYGXZJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2O/c1-4-14-35(15-5-1)51(36-16-6-2-7-17-36)38-26-24-33(25-27-38)41-28-34-29-48-45(39-20-10-12-22-47(39)52(48)37-18-8-3-9-19-37)30-42(34)43-31-46-40-21-11-13-23-49(40)53-50(46)32-44(41)43/h1-32H.
What are the key properties of N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline?
N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline has a molecular weight of 676.82 g/mol, XLogP of 14.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-(20-phenyl-11-oxa-20-azaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1,3,5,7,9,12,14,16,18,21,23,25,27-tridecaen-15-yl)aniline is sourced from PubChem (CID 90336954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).