10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine

C47H35N — CID 168740059

IUPAC10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc(-c4ccccc4-c4ccccc4)c3)ccc2-c2cc3ccc4ccccc4c3cc21
InChIInChI=1S/C47H35N/c1-47(2)45-30-38(26-27-42(45)44-29-35-25-24-33-16-9-10-22-40(33)43(35)31-46(44)47)48(36-18-7-4-8-19-36)37-20-13-17-34(28-37)41-23-12-11-21-39(41)32-14-5-3-6-15-32/h3-31H,1-2H3
InChIKeyKNRNWGPDDNPIKR-UHFFFAOYSA-N
MW613.80 g/mol
LogP13.10
Rot. Bonds5

About 10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine

10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine (PubChem CID 168740059) has the molecular formula C47H35N and a molecular weight of 613.80 g/mol. Its IUPAC name is 10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine.

Molecular Properties

Compound Name10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine
PubChem CID168740059
Molecular FormulaC47H35N
Molecular Weight613.80 g/mol
Exact Mass613.28
IUPAC Name10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc(-c4ccccc4-c4ccccc4)c3)ccc2-c2cc3ccc4ccccc4c3cc21
InChIInChI=1S/C47H35N/c1-47(2)45-30-38(26-27-42(45)44-29-35-25-24-33-16-9-10-22-40(33)43(35)31-46(44)47)48(36-18-7-4-8-19-36)37-20-13-17-34(28-37)41-23-12-11-21-39(41)32-14-5-3-6-15-32/h3-31H,1-2H3
InChIKeyKNRNWGPDDNPIKR-UHFFFAOYSA-N
XLogP13.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine with MolForge

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Related Compounds

3-N-(10,10-dimethyl-8-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,1-N-diphenyl-3-N-[4-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 171052164
3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine
CID 171052228
3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 171052277
N-(4-chrysen-5-ylphenyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 170675737
3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 171052168
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 163612523
3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171052166
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine
CID 138743065
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)chrysen-2-amine
CID 170139798
9,9-dimethyl-N-[4-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 177100131
9,9-dimethyl-N-[4-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 177100656
8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-5-N,16-N-bis(2-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633446

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine?
The IUPAC name of 10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine (CID 168740059) is 10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine.
What is the SMILES notation for 10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine?
The canonical SMILES for 10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine is CC1(C)c2cc(N(c3ccccc3)c3cccc(-c4ccccc4-c4ccccc4)c3)ccc2-c2cc3ccc4ccccc4c3cc21.
What is the InChIKey of 10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine?
The InChIKey is KNRNWGPDDNPIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N/c1-47(2)45-30-38(26-27-42(45)44-29-35-25-24-33-16-9-10-22-40(33)43(35)31-46(44)47)48(36-18-7-4-8-19-36)37-20-13-17-34(28-37)41-23-12-11-21-39(41)32-14-5-3-6-15-32/h3-31H,1-2H3.
What are the key properties of 10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine?
10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine has a molecular weight of 613.80 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine is sourced from PubChem (CID 168740059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).