butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane

C31H55N — CID 143070018

IUPACbutane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane
SMILESC/C=C\C(=C/C)[C@@H]1Nc2ccc(C(C)(C)C)cc2C2CCCCC21.CC.CC.CCCC
InChIInChI=1S/C23H33N.C4H10.2C2H6/c1-6-10-16(7-2)22-19-12-9-8-11-18(19)20-15-17(23(3,4)5)13-14-21(20)24-22;1-3-4-2;2*1-2/h6-7,10,13-15,18-19,22,24H,8-9,11-12H2,1-5H3;3-4H2,1-2H3;2*1-2H3/b10-6-,16-7+;;;/t18?,19?,22-;;;/m0.../s1
InChIKeyGXHBSCXHCHIHAM-QKYHHDBKSA-N
MW441.79 g/mol
LogP10.43
Rot. Bonds3

About butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane

butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane (PubChem CID 143070018) has the molecular formula C31H55N and a molecular weight of 441.79 g/mol. Its IUPAC name is butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane.

Molecular Properties

Compound Namebutane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane
PubChem CID143070018
Molecular FormulaC31H55N
Molecular Weight441.79 g/mol
Exact Mass441.43
IUPAC Namebutane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane
SMILESC/C=C\C(=C/C)[C@@H]1Nc2ccc(C(C)(C)C)cc2C2CCCCC21.CC.CC.CCCC
InChIInChI=1S/C23H33N.C4H10.2C2H6/c1-6-10-16(7-2)22-19-12-9-8-11-18(19)20-15-17(23(3,4)5)13-14-21(20)24-22;1-3-4-2;2*1-2/h6-7,10,13-15,18-19,22,24H,8-9,11-12H2,1-5H3;3-4H2,1-2H3;2*1-2H3/b10-6-,16-7+;;;/t18?,19?,22-;;;/m0.../s1
InChIKeyGXHBSCXHCHIHAM-QKYHHDBKSA-N
XLogP10.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane with MolForge

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Related Compounds

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CID 143070151
6-tert-butyl-4-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one
CID 84627501
5-tert-butyl-3-propyl-1,3-dihydroindol-2-one
CID 106986527
4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 71766413
5-tert-butyl-3-ethyl-1,3-dihydroindol-2-one
CID 106987056
[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone
CID 92525481
(1R)-7-tert-butyl-4-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417895
(4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956473
(4aS,5R)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71049256
4-tert-butyl-2-cyclohexylphenol;methane
CID 174535578
(3aR,4S)-8-ethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
CID 59803359

Frequently Asked Questions

What is the IUPAC name of butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane?
The IUPAC name of butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane (CID 143070018) is butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane.
What is the SMILES notation for butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane?
The canonical SMILES for butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane is C/C=C\C(=C/C)[C@@H]1Nc2ccc(C(C)(C)C)cc2C2CCCCC21.CC.CC.CCCC.
What is the InChIKey of butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane?
The InChIKey is GXHBSCXHCHIHAM-QKYHHDBKSA-N. The full InChI is InChI=1S/C23H33N.C4H10.2C2H6/c1-6-10-16(7-2)22-19-12-9-8-11-18(19)20-15-17(23(3,4)5)13-14-21(20)24-22;1-3-4-2;2*1-2/h6-7,10,13-15,18-19,22,24H,8-9,11-12H2,1-5H3;3-4H2,1-2H3;2*1-2H3/b10-6-,16-7+;;;/t18?,19?,22-;;;/m0.../s1.
What are the key properties of butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane?
butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane has a molecular weight of 441.79 g/mol, XLogP of 10.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(6R)-2-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,6a,7,8,9,10,10a-octahydrophenanthridine;ethane is sourced from PubChem (CID 143070018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).