N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine

C41H42FN — CID 142500838

IUPACN-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine
SMILESC=Cc1c(C=C)c(N(C2=CCCC=C2)c2ccccc2)c2ccccc2c1-c1cc(F)c2c(c1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C41H42FN/c1-9-30-31(10-2)38(43(28-19-13-11-14-20-28)29-21-15-12-16-22-29)33-24-18-17-23-32(33)36(30)27-25-34-37(35(42)26-27)40(5,6)41(7,8)39(34,3)4/h9-11,13-15,17-26H,1-2,12,16H2,3-8H3
InChIKeyVNRCTOCBYIQHCT-UHFFFAOYSA-N
MW567.79 g/mol
LogP11.90
Rot. Bonds6

About N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine

N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine (PubChem CID 142500838) has the molecular formula C41H42FN and a molecular weight of 567.79 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine
PubChem CID142500838
Molecular FormulaC41H42FN
Molecular Weight567.79 g/mol
Exact Mass567.33
IUPAC NameN-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine
SMILESC=Cc1c(C=C)c(N(C2=CCCC=C2)c2ccccc2)c2ccccc2c1-c1cc(F)c2c(c1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C41H42FN/c1-9-30-31(10-2)38(43(28-19-13-11-14-20-28)29-21-15-12-16-22-29)33-24-18-17-23-32(33)36(30)27-25-34-37(35(42)26-27)40(5,6)41(7,8)39(34,3)4/h9-11,13-15,17-26H,1-2,12,16H2,3-8H3
InChIKeyVNRCTOCBYIQHCT-UHFFFAOYSA-N
XLogP11.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.79
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-3-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-4-methyl-N-phenylaniline
CID 142500116
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854
10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine
CID 143099271
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
N,N-bis(4-bromophenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)naphthalen-1-amine
CID 147984412
2-N-cyclohexa-1,5-dien-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-N,6-N,10-trinaphthalen-1-yl-6-N-phenylanthracene-2,6-diamine
CID 89061140
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
7-[4-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2,3-bis(ethenyl)naphthalen-1-yl]-9,9-dimethyl-2,3-dihydrofluorene
CID 145093522
4-[3-tert-butyl-12-[4-(N-phenylanilino)phenyl]chrysen-6-yl]-N-cyclohexa-1,5-dien-1-yl-N-phenylaniline
CID 90833683
2-N-cyclohexa-1,5-dien-1-yl-9-(9,9-dimethylfluoren-2-yl)-2-N-naphthalen-2-yl-10-(4-naphthalen-1-ylcyclohexa-1,3-dien-1-yl)-6-N,6-N-diphenylanthracene-2,6-diamine
CID 89060934
N-cyclohexa-1,5-dien-1-yl-4-[13,13-dimethyl-10-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl]-N-phenylaniline
CID 70886323

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine (CID 142500838) is N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine is C=Cc1c(C=C)c(N(C2=CCCC=C2)c2ccccc2)c2ccccc2c1-c1cc(F)c2c(c1)C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine?
The InChIKey is VNRCTOCBYIQHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN/c1-9-30-31(10-2)38(43(28-19-13-11-14-20-28)29-21-15-12-16-22-29)33-24-18-17-23-32(33)36(30)27-25-34-37(35(42)26-27)40(5,6)41(7,8)39(34,3)4/h9-11,13-15,17-26H,1-2,12,16H2,3-8H3.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine?
N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine has a molecular weight of 567.79 g/mol, XLogP of 11.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 142500838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).