23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine

C50H36N2 — CID 86677000

IUPAC23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine
SMILESCCn1c2ccccc2c2cc3c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4c4ccccc4c3cc21
InChIInChI=1S/C50H36N2/c1-2-51-49-20-12-11-19-44(49)48-32-46-43-30-29-40(31-45(43)41-17-9-10-18-42(41)47(46)33-50(48)51)52(38-25-21-36(22-26-38)34-13-5-3-6-14-34)39-27-23-37(24-28-39)35-15-7-4-8-16-35/h3-33H,2H2,1H3
InChIKeyHGUBWBVDYZSBCH-UHFFFAOYSA-N
MW664.85 g/mol
LogP14.08
Rot. Bonds6

About 23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine

23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine (PubChem CID 86677000) has the molecular formula C50H36N2 and a molecular weight of 664.85 g/mol. Its IUPAC name is 23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine.

Molecular Properties

Compound Name23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine
PubChem CID86677000
Molecular FormulaC50H36N2
Molecular Weight664.85 g/mol
Exact Mass664.29
IUPAC Name23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine
SMILESCCn1c2ccccc2c2cc3c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4c4ccccc4c3cc21
InChIInChI=1S/C50H36N2/c1-2-51-49-20-12-11-19-44(49)48-32-46-43-30-29-40(31-45(43)41-17-9-10-18-42(41)47(46)33-50(48)51)52(38-25-21-36(22-26-38)34-13-5-3-6-14-34)39-27-23-37(24-28-39)35-15-7-4-8-16-35/h3-33H,2H2,1H3
InChIKeyHGUBWBVDYZSBCH-UHFFFAOYSA-N
XLogP14.08
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine with MolForge

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Related Compounds

23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine
CID 89417765
3-N-(9-ethylcarbazol-2-yl)-1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 177275887
2-(23-ethyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-N,N-diphenylaniline
CID 89417755
9-ethyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine;bis(9-methyl-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine)
CID 159037190
9-ethyl-2-[7-(9-ethylcarbazol-2-yl)triphenylen-2-yl]carbazole
CID 141303114
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
10-(4-carbazol-9-ylphenyl)-23-ethyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 89417758
9-[2-[3,6-bis[(9-ethylcarbazol-2-yl)-(9-ethylcarbazol-3-yl)amino]carbazol-9-yl]-3,4-dimethylcyclobutyl]-3-N,6-N-bis(9-ethylcarbazol-2-yl)-3-N,6-N-bis(9-ethylcarbazol-3-yl)carbazole-3,6-diamine
CID 168736679
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)triphenylen-2-amine;N-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]triphenylen-2-amine
CID 158886945
[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone
CID 177399395
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(3-phenylphenyl)triphenylen-2-amine
CID 138746953

Frequently Asked Questions

What is the IUPAC name of 23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine?
The IUPAC name of 23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine (CID 86677000) is 23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine.
What is the SMILES notation for 23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine?
The canonical SMILES for 23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine is CCn1c2ccccc2c2cc3c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4c4ccccc4c3cc21.
What is the InChIKey of 23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine?
The InChIKey is HGUBWBVDYZSBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2/c1-2-51-49-20-12-11-19-44(49)48-32-46-43-30-29-40(31-45(43)41-17-9-10-18-42(41)47(46)33-50(48)51)52(38-25-21-36(22-26-38)34-13-5-3-6-14-34)39-27-23-37(24-28-39)35-15-7-4-8-16-35/h3-33H,2H2,1H3.
What are the key properties of 23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine?
23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine has a molecular weight of 664.85 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine is sourced from PubChem (CID 86677000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).