(1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate

C48H56N2O6 — CID 146213694

IUPAC(1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate
SMILESCC1(OC(=O)OCCCCn2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5CCCCOC(=O)OC4(C)CCCCC4)ccc32)CCCCC1
InChIInChI=1S/C48H56N2O6/c1-47(25-9-3-10-26-47)55-45(51)53-31-15-13-29-49-41-19-7-5-17-37(41)39-33-35(21-23-43(39)49)36-22-24-44-40(34-36)38-18-6-8-20-42(38)50(44)30-14-16-32-54-46(52)56-48(2)27-11-4-12-28-48/h5-8,17-24,33-34H,3-4,9-16,25-32H2,1-2H3
InChIKeyMJUMBEMUFZHWLO-UHFFFAOYSA-N
MW756.98 g/mol
LogP12.88
Rot. Bonds13

About (1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate

(1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate (PubChem CID 146213694) has the molecular formula C48H56N2O6 and a molecular weight of 756.98 g/mol. Its IUPAC name is (1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate
PubChem CID146213694
Molecular FormulaC48H56N2O6
Molecular Weight756.98 g/mol
Exact Mass756.41
IUPAC Name(1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate
SMILESCC1(OC(=O)OCCCCn2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5CCCCOC(=O)OC4(C)CCCCC4)ccc32)CCCCC1
InChIInChI=1S/C48H56N2O6/c1-47(25-9-3-10-26-47)55-45(51)53-31-15-13-29-49-41-19-7-5-17-37(41)39-33-35(21-23-43(39)49)36-22-24-44-40(34-36)38-18-6-8-20-42(38)50(44)30-14-16-32-54-46(52)56-48(2)27-11-4-12-28-48/h5-8,17-24,33-34H,3-4,9-16,25-32H2,1-2H3
InChIKeyMJUMBEMUFZHWLO-UHFFFAOYSA-N
XLogP12.88
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.98
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1-butylcyclopentyl) 4-[[4-[2-[9-[4-[4-(1-butylcyclopentyl)oxycarbonyloxybutoxymethyl]phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methoxy]butyl carbonate
CID 146213668
(9-butylcarbazol-3-yl)-(1-hydroxycyclohexyl)methanone
CID 19982331
4-O-(20-carbazol-9-ylicosyl) 1-O-methyl benzene-1,4-dicarboxylate
CID 101086038
6-[3-(6-nitro-1,3-benzoxazol-2-yl)carbazol-9-yl]hexyl prop-2-enoate
CID 101263202
3-naphthalen-1-yl-9-[6-(3-naphthalen-1-ylcarbazol-9-yl)hexyl]carbazole
CID 102196206
9-(4-carbazol-9-ylbutyl)-3,6-dimethylcarbazole
CID 58771349
9-octyl-3-[5-(9-octylcarbazol-3-yl)-3-pyridinyl]carbazole
CID 122216627
3-[9,9-bis(4-decoxyphenyl)-7-(9-octylcarbazol-3-yl)fluoren-2-yl]-9-octylcarbazole
CID 59724439
9-(4-bromobutyl)-2-[9-(4-bromobutyl)carbazol-2-yl]carbazole
CID 141391758
2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 134884813
3-iodo-9-[6-(3-iodocarbazol-9-yl)hexyl]carbazole
CID 69197277
3-[3-[(4-nitrophenyl)diazenyl]carbazol-9-yl]propyl 2-methylprop-2-enoate
CID 102506876

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate?
The IUPAC name of (1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate (CID 146213694) is (1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate.
What is the SMILES notation for (1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate?
The canonical SMILES for (1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate is CC1(OC(=O)OCCCCn2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5CCCCOC(=O)OC4(C)CCCCC4)ccc32)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate?
The InChIKey is MJUMBEMUFZHWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N2O6/c1-47(25-9-3-10-26-47)55-45(51)53-31-15-13-29-49-41-19-7-5-17-37(41)39-33-35(21-23-43(39)49)36-22-24-44-40(34-36)38-18-6-8-20-42(38)50(44)30-14-16-32-54-46(52)56-48(2)27-11-4-12-28-48/h5-8,17-24,33-34H,3-4,9-16,25-32H2,1-2H3.
What are the key properties of (1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate?
(1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate has a molecular weight of 756.98 g/mol, XLogP of 12.88, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 4-[3-[9-[4-(1-methylcyclohexyl)oxycarbonyloxybutyl]carbazol-3-yl]carbazol-9-yl]butyl carbonate is sourced from PubChem (CID 146213694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).