benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene

C35H43N3 — CID 145085232

IUPACbenzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene
SMILESC/C=C\CCC.C=C1/C=C\C=C/NC(C)c2ccc3c(c21)-c1ccccc1C3(C)C.Nc1ccccc1N
InChIInChI=1S/C23H23N.C6H8N2.C6H12/c1-15-9-7-8-14-24-16(2)17-12-13-20-22(21(15)17)18-10-5-6-11-19(18)23(20,3)4;7-5-3-1-2-4-6(5)8;1-3-5-6-4-2/h5-14,16,24H,1H2,2-4H3;1-4H,7-8H2;3,5H,4,6H2,1-2H3/b9-7-,14-8-;;5-3-
InChIKeyUIHCWLFQRKOUNY-PNVBOFFISA-N
MW505.75 g/mol
LogP8.95
Rot. Bonds2

About benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene

benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene (PubChem CID 145085232) has the molecular formula C35H43N3 and a molecular weight of 505.75 g/mol. Its IUPAC name is benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene.

Molecular Properties

Compound Namebenzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene
PubChem CID145085232
Molecular FormulaC35H43N3
Molecular Weight505.75 g/mol
Exact Mass505.35
IUPAC Namebenzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene
SMILESC/C=C\CCC.C=C1/C=C\C=C/NC(C)c2ccc3c(c21)-c1ccccc1C3(C)C.Nc1ccccc1N
InChIInChI=1S/C23H23N.C6H8N2.C6H12/c1-15-9-7-8-14-24-16(2)17-12-13-20-22(21(15)17)18-10-5-6-11-19(18)23(20,3)4;7-5-3-1-2-4-6(5)8;1-3-5-6-4-2/h5-14,16,24H,1H2,2-4H3;1-4H,7-8H2;3,5H,4,6H2,1-2H3/b9-7-,14-8-;;5-3-
InChIKeyUIHCWLFQRKOUNY-PNVBOFFISA-N
XLogP8.95
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene with MolForge

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Related Compounds

4-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluorene
CID 166563569
1,1-dimethyl-2,3-dimethylideneindene;(E)-pent-2-ene
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3,9,9-trimethyl-4-naphthalen-1-ylfluorene
CID 156896796
ethane;4,9,9-trimethylfluorene
CID 123917181
(3Z,5Z)-N-(9,9-dimethylfluoren-4-yl)-7-methylidene-N-(4-phenylphenyl)-2H-1-benzothionin-8-amine
CID 155000853
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-3-amine
CID 142567693
9,9-dimethyl-4-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153369615
2,5-bis(9,9-dimethylfluoren-4-yl)thiophene-3,4-diamine
CID 155467276
7,7-dimethylbenzo[c]fluorene;ethane
CID 90712910
9,9-dimethylfluorene-4-carbaldehyde
CID 123972608
9,9-dimethylfluorene;2H-tetrazole
CID 174886202
7,7-dimethylbenzo[c]fluorene;hydroiodide
CID 144938625

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene?
The IUPAC name of benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene (CID 145085232) is benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene.
What is the SMILES notation for benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene?
The canonical SMILES for benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene is C/C=C\CCC.C=C1/C=C\C=C/NC(C)c2ccc3c(c21)-c1ccccc1C3(C)C.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene?
The InChIKey is UIHCWLFQRKOUNY-PNVBOFFISA-N. The full InChI is InChI=1S/C23H23N.C6H8N2.C6H12/c1-15-9-7-8-14-24-16(2)17-12-13-20-22(21(15)17)18-10-5-6-11-19(18)23(20,3)4;7-5-3-1-2-4-6(5)8;1-3-5-6-4-2/h5-14,16,24H,1H2,2-4H3;1-4H,7-8H2;3,5H,4,6H2,1-2H3/b9-7-,14-8-;;5-3-.
What are the key properties of benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene?
benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene has a molecular weight of 505.75 g/mol, XLogP of 8.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;(Z)-hex-2-ene;(16Z,18Z)-9,9,14-trimethyl-20-methylidene-15-azatetracyclo[11.7.0.02,10.03,8]icosa-1(13),2(10),3,5,7,11,16,18-octaene is sourced from PubChem (CID 145085232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).