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

C44H32N2 — CID 89417755

IUPAC2-(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
SMILESCCn1c2ccccc2c2cc3c4ccc(-c5ccccc5N(c5ccccc5)c5ccccc5)cc4c4ccccc4c3cc21
InChIInChI=1S/C44H32N2/c1-2-45-42-23-13-12-22-37(42)41-28-39-36-26-25-30(27-38(36)34-20-9-10-21-35(34)40(39)29-44(41)45)33-19-11-14-24-43(33)46(31-15-5-3-6-16-31)32-17-7-4-8-18-32/h3-29H,2H2,1H3
InChIKeyIQEGSMBQXMDVPO-UHFFFAOYSA-N
MW588.75 g/mol
LogP12.41
Rot. Bonds5

About 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

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 (PubChem CID 89417755) has the molecular formula C44H32N2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID89417755
Molecular FormulaC44H32N2
Molecular Weight588.75 g/mol
Exact Mass588.26
IUPAC Name2-(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
SMILESCCn1c2ccccc2c2cc3c4ccc(-c5ccccc5N(c5ccccc5)c5ccccc5)cc4c4ccccc4c3cc21
InChIInChI=1S/C44H32N2/c1-2-45-42-23-13-12-22-37(42)41-28-39-36-26-25-30(27-38(36)34-20-9-10-21-35(34)40(39)29-44(41)45)33-19-11-14-24-43(33)46(31-15-5-3-6-16-31)32-17-7-4-8-18-32/h3-29H,2H2,1H3
InChIKeyIQEGSMBQXMDVPO-UHFFFAOYSA-N
XLogP12.41
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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
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
9-ethyl-2-[7-(9-ethylcarbazol-2-yl)triphenylen-2-yl]carbazole
CID 141303114
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
2-[10-(4,5-diphenylanthracen-9-yl)-8-(9-ethylcarbazol-2-yl)anthracen-1-yl]-9-ethylcarbazole
CID 155334274
3-N-(9-ethylcarbazol-2-yl)-1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 177275887
N-[4-[2-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]phenyl]-N,2-diphenylaniline
CID 118103122
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 170141194
9-ethyl-3-[8-(9-ethylcarbazol-3-yl)-10-(10-phenylanthracen-9-yl)anthracen-1-yl]carbazole
CID 155333067
2-(9-phenanthren-3-ylcarbazol-2-yl)-N,N-diphenylaniline
CID 130250077
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-2-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)aniline
CID 169064297
9-ethyl-4-(4-triphenylen-2-ylphenyl)carbazole
CID 88924321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c2ccccc2c2cc3c4ccc(-c5ccccc5N(c5ccccc5)c5ccccc5)cc4c4ccccc4c3cc21.
What is the InChIKey of 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?
The InChIKey is IQEGSMBQXMDVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2/c1-2-45-42-23-13-12-22-37(42)41-28-39-36-26-25-30(27-38(36)34-20-9-10-21-35(34)40(39)29-44(41)45)33-19-11-14-24-43(33)46(31-15-5-3-6-16-31)32-17-7-4-8-18-32/h3-29H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 588.75 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89417755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).