4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane

C46H36N2 — CID 144741395

IUPAC4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane
SMILESCC.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)cc2)cc1
InChIInChI=1S/C44H30N2.C2H6/c1-3-13-35(14-4-1)45(36-15-5-2-6-16-36)37-25-19-31(20-26-37)32-21-27-38(28-22-32)46-41-29-23-33-11-7-9-17-39(33)43(41)44-40-18-10-8-12-34(40)24-30-42(44)46;1-2/h1-30H;1-2H3
InChIKeyMNCRLRHJKSGORA-UHFFFAOYSA-N
MW616.81 g/mol
LogP13.25
Rot. Bonds5

About 4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane

4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane (PubChem CID 144741395) has the molecular formula C46H36N2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane.

Molecular Properties

Compound Name4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane
PubChem CID144741395
Molecular FormulaC46H36N2
Molecular Weight616.81 g/mol
Exact Mass616.29
IUPAC Name4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane
SMILESCC.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)cc2)cc1
InChIInChI=1S/C44H30N2.C2H6/c1-3-13-35(14-4-1)45(36-15-5-2-6-16-36)37-25-19-31(20-26-37)32-21-27-38(28-22-32)46-41-29-23-33-11-7-9-17-39(33)43(41)44-40-18-10-8-12-34(40)24-30-42(44)46;1-2/h1-30H;1-2H3
InChIKeyMNCRLRHJKSGORA-UHFFFAOYSA-N
XLogP13.25
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane with MolForge

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Related Compounds

N,4-diphenyl-N-[4-(11-phenylbenzo[c]carbazol-7-yl)phenyl]aniline
CID 177101209
N-phenyl-N-[4-[4-(10-phenylbenzo[c]carbazol-7-yl)phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 90296031
N,N-diphenyl-4-[4-[7-(4-phenylphenyl)benzo[g]carbazol-9-yl]phenyl]aniline
CID 145362201
N-[4-(4-benzo[c]carbazol-7-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 167038041
4-benzo[c]carbazol-7-yl-N,N-bis(4-benzo[c]carbazol-7-ylphenyl)aniline
CID 59103397
N-phenyl-4-(7-phenylbenzo[c]carbazol-10-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 130265731
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59103404
N-(4-benzo[c]carbazol-7-ylphenyl)-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;N-(4-benzo[c]carbazol-7-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline;4-naphthalen-2-yl-N-phenyl-N-[4-(9-phenylbenzo[c]carbazol-7-yl)phenyl]aniline
CID 159709089
N-(4-carbazol-9-ylphenyl)-4-[6-(4-naphthalen-2-ylphenyl)-9-phenylcarbazol-3-yl]-N-phenylaniline
CID 59501688
N-methyl-N-phenyl-4-[7-(4-phenylphenyl)benzo[c]carbazol-11-yl]aniline
CID 126631250
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 160833805
N,4-bis(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 90296019

Frequently Asked Questions

What is the IUPAC name of 4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane?
The IUPAC name of 4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane (CID 144741395) is 4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane.
What is the SMILES notation for 4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane?
The canonical SMILES for 4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane is CC.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane?
The InChIKey is MNCRLRHJKSGORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2.C2H6/c1-3-13-35(14-4-1)45(36-15-5-2-6-16-36)37-25-19-31(20-26-37)32-21-27-38(28-22-32)46-41-29-23-33-11-7-9-17-39(33)43(41)44-40-18-10-8-12-34(40)24-30-42(44)46;1-2/h1-30H;1-2H3.
What are the key properties of 4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane?
4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane has a molecular weight of 616.81 g/mol, XLogP of 13.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane is sourced from PubChem (CID 144741395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).