ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene

C30H35N — CID 143983259

IUPACethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene
SMILESC=CC1=C(C)C(C)(C)c2cccc3c4cc(-c5ccccc5)ccc4n1c23.CC.CC
InChIInChI=1S/C26H23N.2C2H6/c1-5-23-17(2)26(3,4)22-13-9-12-20-21-16-19(18-10-7-6-8-11-18)14-15-24(21)27(23)25(20)22;2*1-2/h5-16H,1H2,2-4H3;2*1-2H3
InChIKeyXYUXWKKVQVTRMS-UHFFFAOYSA-N
MW409.62 g/mol
LogP9.22
Rot. Bonds2

About ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene

ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene (PubChem CID 143983259) has the molecular formula C30H35N and a molecular weight of 409.62 g/mol. Its IUPAC name is ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene.

Molecular Properties

Compound Nameethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene
PubChem CID143983259
Molecular FormulaC30H35N
Molecular Weight409.62 g/mol
Exact Mass409.28
IUPAC Nameethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene
SMILESC=CC1=C(C)C(C)(C)c2cccc3c4cc(-c5ccccc5)ccc4n1c23.CC.CC
InChIInChI=1S/C26H23N.2C2H6/c1-5-23-17(2)26(3,4)22-13-9-12-20-21-16-19(18-10-7-6-8-11-18)14-15-24(21)27(23)25(20)22;2*1-2/h5-16H,1H2,2-4H3;2*1-2H3
InChIKeyXYUXWKKVQVTRMS-UHFFFAOYSA-N
XLogP9.22
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene with MolForge

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Related Compounds

13,13-dimethyl-5-[2-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70893107
13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892912
12,12-dimethyl-8,11-diphenylindeno[2,1-a]carbazole
CID 121287062
5-(9,9-dimethyl-10-phenylacridin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67326458
5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-[3-[4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 161050587
13,13-dimethyl-5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892880
2-(13,13-dimethyl-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)-5-[9-[3-[3-[5-(6,9-diphenylcarbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]phenyl]phenyl]-6-phenylcarbazol-3-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 139524627
5-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;16-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 158506811
N-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 123739218
N-(3,5-dimethylphenyl)-13,13-dimethyl-N-(4-phenylphenyl)-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-amine
CID 70893054
N-[4-[4-(13,13-dimethyl-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)phenyl]phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121445356
13,13-dimethyl-5-naphthalen-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892852

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene?
The IUPAC name of ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene (CID 143983259) is ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene.
What is the SMILES notation for ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene?
The canonical SMILES for ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene is C=CC1=C(C)C(C)(C)c2cccc3c4cc(-c5ccccc5)ccc4n1c23.CC.CC.
What is the InChIKey of ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene?
The InChIKey is XYUXWKKVQVTRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N.2C2H6/c1-5-23-17(2)26(3,4)22-13-9-12-20-21-16-19(18-10-7-6-8-11-18)14-15-24(21)27(23)25(20)22;2*1-2/h5-16H,1H2,2-4H3;2*1-2H3.
What are the key properties of ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene?
ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene has a molecular weight of 409.62 g/mol, XLogP of 9.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethenyl-3,4,4-trimethyl-12-phenyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaene is sourced from PubChem (CID 143983259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).