tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole

C62H69N3O5 — CID 160900732

IUPACtert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole
SMILESC1=C[C@@H](n2c3ccccc3c3ccccc32)CCCC1.CC(C)(C)OC(=O)OC1C=CCCCC1.O[C@H]1[C@@H](O)CCCC[C@@H]1n1c2ccccc2c2ccccc21.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C19H21NO2.C19H19N.C12H9N.C12H20O3/c21-18-12-6-5-11-17(19(18)22)20-15-9-3-1-7-13(15)14-8-2-4-10-16(14)20;1-2-4-10-15(9-3-1)20-18-13-7-5-11-16(18)17-12-6-8-14-19(17)20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-12(2,3)15-11(13)14-10-8-6-4-5-7-9-10/h1-4,7-10,17-19,21-22H,5-6,11-12H2;3,5-9,11-15H,1-2,4,10H2;1-8,13H;6,8,10H,4-5,7,9H2,1-3H3/t17-,18-,19+;15-;;/m01../s1
InChIKeySPLSHDCRIPGCRX-NMSWYVDTSA-N
MW936.25 g/mol
LogP15.86
Rot. Bonds3

About tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole

tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole (PubChem CID 160900732) has the molecular formula C62H69N3O5 and a molecular weight of 936.25 g/mol. Its IUPAC name is tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole.

Molecular Properties

Compound Nametert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole
PubChem CID160900732
Molecular FormulaC62H69N3O5
Molecular Weight936.25 g/mol
Exact Mass935.52
IUPAC Nametert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole
SMILESC1=C[C@@H](n2c3ccccc3c3ccccc32)CCCC1.CC(C)(C)OC(=O)OC1C=CCCCC1.O[C@H]1[C@@H](O)CCCC[C@@H]1n1c2ccccc2c2ccccc21.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C19H21NO2.C19H19N.C12H9N.C12H20O3/c21-18-12-6-5-11-17(19(18)22)20-15-9-3-1-7-13(15)14-8-2-4-10-16(14)20;1-2-4-10-15(9-3-1)20-18-13-7-5-11-16(18)17-12-6-8-14-19(17)20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-12(2,3)15-11(13)14-10-8-6-4-5-7-9-10/h1-4,7-10,17-19,21-22H,5-6,11-12H2;3,5-9,11-15H,1-2,4,10H2;1-8,13H;6,8,10H,4-5,7,9H2,1-3H3/t17-,18-,19+;15-;;/m01../s1
InChIKeySPLSHDCRIPGCRX-NMSWYVDTSA-N
XLogP15.86
TPSA101.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.25
LogP ≤ 515.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9H-carbazole;(1S,2R,6R)-2-carbazol-9-yl-6-phenylmethoxycyclohexan-1-ol
CID 140296290
tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157189033
9H-carbazole;(1R,2S,3R)-3-carbazol-9-ylcyclohexane-1,2-diol;9-[(1R)-cyclohex-2-en-1-yl]carbazole;3-ethenylcyclohexene
CID 157235846
tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3,6-difluoro-9H-carbazole;(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol
CID 158079596
tert-butyl cyclohex-2-en-1-yl carbonate;tert-butyl (3R)-3-(3,6-dichlorocarbazol-9-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;3,6-dichloro-9H-carbazole
CID 158269059
tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;cis-(1R,2S)-3-carbazol-9-ylcycloheptane-1,2-diol;cyclohept-2-en-1-ol;9-cyclohept-2-en-1-ylcarbazole
CID 158367535
tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9-[(3R)-3,6-dihydro-2H-pyran-3-yl]-3,6-dimethylcarbazole;3,6-dimethyl-9H-carbazole;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol
CID 158707253
tert-butyl cyclohex-2-en-1-yl carbonate;tert-butyl (3R)-3-(3,6-difluorocarbazol-9-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;3,6-difluoro-9H-carbazole
CID 160150058
tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;9H-carbazole;(3S,4R,5S)-5-carbazol-9-yloxane-3,4-diol;9-[(3R)-3,6-dihydro-2H-pyran-3-yl]carbazole
CID 160264403
tert-butyl (3R)-3-(3,6-difluorocarbazol-9-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate;3,6-difluoro-9H-carbazole
CID 160669185
tert-butyl (3S)-3-carbazol-9-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3R,4S,5R)-3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate;9H-carbazole
CID 160934416
tert-butyl 3,6-dihydro-2H-pyran-3-yl carbonate;3-fluoro-9H-carbazole;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol
CID 161199123

Frequently Asked Questions

What is the IUPAC name of tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole?
The IUPAC name of tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole (CID 160900732) is tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole.
What is the SMILES notation for tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole?
The canonical SMILES for tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole is C1=C[C@@H](n2c3ccccc3c3ccccc32)CCCC1.CC(C)(C)OC(=O)OC1C=CCCCC1.O[C@H]1[C@@H](O)CCCC[C@@H]1n1c2ccccc2c2ccccc21.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole?
The InChIKey is SPLSHDCRIPGCRX-NMSWYVDTSA-N. The full InChI is InChI=1S/C19H21NO2.C19H19N.C12H9N.C12H20O3/c21-18-12-6-5-11-17(19(18)22)20-15-9-3-1-7-13(15)14-8-2-4-10-16(14)20;1-2-4-10-15(9-3-1)20-18-13-7-5-11-16(18)17-12-6-8-14-19(17)20;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-12(2,3)15-11(13)14-10-8-6-4-5-7-9-10/h1-4,7-10,17-19,21-22H,5-6,11-12H2;3,5-9,11-15H,1-2,4,10H2;1-8,13H;6,8,10H,4-5,7,9H2,1-3H3/t17-,18-,19+;15-;;/m01../s1.
What are the key properties of tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole?
tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole has a molecular weight of 936.25 g/mol, XLogP of 15.86, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclohept-2-en-1-yl carbonate;9H-carbazole;(1S,2R,3S)-3-carbazol-9-ylcycloheptane-1,2-diol;9-[(1S)-cyclohept-2-en-1-yl]carbazole is sourced from PubChem (CID 160900732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).