N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline

C39H33N — CID 123222389

IUPACN-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline
SMILESCc1ccccc1N(c1ccc(C=Cc2cc3c4c(ccc5cccc(c54)C3(C)C)c2)cc1)c1ccccc1C
InChIInChI=1S/C39H33N/c1-26-10-5-7-14-35(26)40(36-15-8-6-11-27(36)2)32-22-18-28(19-23-32)16-17-29-24-31-21-20-30-12-9-13-33-37(30)38(31)34(25-29)39(33,3)4/h5-25H,1-4H3
InChIKeyKNNUYUBYVMPMMM-UHFFFAOYSA-N
MW515.70 g/mol
LogP10.89
Rot. Bonds5

About N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline

N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline (PubChem CID 123222389) has the molecular formula C39H33N and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline
PubChem CID123222389
Molecular FormulaC39H33N
Molecular Weight515.70 g/mol
Exact Mass515.26
IUPAC NameN-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline
SMILESCc1ccccc1N(c1ccc(C=Cc2cc3c4c(ccc5cccc(c54)C3(C)C)c2)cc1)c1ccccc1C
InChIInChI=1S/C39H33N/c1-26-10-5-7-14-35(26)40(36-15-8-6-11-27(36)2)32-22-18-28(19-23-32)16-17-29-24-31-21-20-30-12-9-13-33-37(30)38(31)34(25-29)39(33,3)4/h5-25H,1-4H3
InChIKeyKNNUYUBYVMPMMM-UHFFFAOYSA-N
XLogP10.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-N,N-bis(2-methylphenyl)-7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]fluoren-2-amine
CID 90363882
9,9-dimethyl-N,N-bis(2-methylphenyl)-7-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]fluoren-2-amine
CID 89068124
7-[(E)-2-[7-[(E)-2-[9,9-dimethyl-7-(2-methyl-N-(2-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-bis(2-methylphenyl)fluoren-2-amine
CID 59246550
2-methyl-N-[4-[(E)-2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylaniline
CID 89074819
7-[2-[9,9-dimethyl-7-(2-methyl-N-naphthalen-1-ylanilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 90896826
N-[4-[(E)-2-[4-(N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 89074801
N-(2-methylphenyl)-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]naphthalen-2-amine
CID 91294217
2-methyl-N-phenyl-N-[4-[2-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)ethenyl]phenyl]aniline
CID 123509088
7-[(E)-2-[7-[(E)-2-[7-(4-methoxy-N-(2-methylphenyl)anilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-N-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)fluoren-2-amine
CID 59246059
N-[4-[4-[(E)-2-[4-[4-(2-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(2-methylphenyl)naphthalen-1-amine
CID 89068089
N-[4-[2-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylphenanthren-9-amine
CID 91078123
N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine
CID 123667000

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline?
The IUPAC name of N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline (CID 123222389) is N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline.
What is the SMILES notation for N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline?
The canonical SMILES for N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline is Cc1ccccc1N(c1ccc(C=Cc2cc3c4c(ccc5cccc(c54)C3(C)C)c2)cc1)c1ccccc1C.
What is the InChIKey of N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline?
The InChIKey is KNNUYUBYVMPMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N/c1-26-10-5-7-14-35(26)40(36-15-8-6-11-27(36)2)32-22-18-28(19-23-32)16-17-29-24-31-21-20-30-12-9-13-33-37(30)38(31)34(25-29)39(33,3)4/h5-25H,1-4H3.
What are the key properties of N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline?
N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline has a molecular weight of 515.70 g/mol, XLogP of 10.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]phenyl]-2-methyl-N-(2-methylphenyl)aniline is sourced from PubChem (CID 123222389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).