1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene]

C37H36F3NO — CID 58596660

IUPAC1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene]
SMILESCCN1c2ccc3c(c2C(CC)(CC)C12C=Cc1c(cc(C(F)(F)F)c4ccc(-c5ccccc5)cc14)O2)CCCC3
InChIInChI=1S/C37H36F3NO/c1-4-35(5-2)34-27-15-11-10-14-25(27)17-19-32(34)41(6-3)36(35)21-20-29-30-22-26(24-12-8-7-9-13-24)16-18-28(30)31(37(38,39)40)23-33(29)42-36/h7-9,12-13,16-23H,4-6,10-11,14-15H2,1-3H3
InChIKeyKTYFHDMFWJFATM-UHFFFAOYSA-N
MW567.70 g/mol
LogP10.10
Rot. Bonds4

About 1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene]

1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene] (PubChem CID 58596660) has the molecular formula C37H36F3NO and a molecular weight of 567.70 g/mol. Its IUPAC name is 1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene].

Molecular Properties

Compound Name1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene]
PubChem CID58596660
Molecular FormulaC37H36F3NO
Molecular Weight567.70 g/mol
Exact Mass567.27
IUPAC Name1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene]
SMILESCCN1c2ccc3c(c2C(CC)(CC)C12C=Cc1c(cc(C(F)(F)F)c4ccc(-c5ccccc5)cc14)O2)CCCC3
InChIInChI=1S/C37H36F3NO/c1-4-35(5-2)34-27-15-11-10-14-25(27)17-19-32(34)41(6-3)36(35)21-20-29-30-22-26(24-12-8-7-9-13-24)16-18-28(30)31(37(38,39)40)23-33(29)42-36/h7-9,12-13,16-23H,4-6,10-11,14-15H2,1-3H3
InChIKeyKTYFHDMFWJFATM-UHFFFAOYSA-N
XLogP10.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Methoxy-1,3,3-trimethylspiro(indoline-2,3'-(3H)naphtho(2,1-b)pyran)
CID 4418670
1',3',3'-Trimethylspiro[benzo[f]chromene-3,2'-indole]-9-ol
CID 19083901
1,3,3-Trimethylindolino-beta-naphthopyrylospiran
CID 2728827
3-(3',3'-Dimethylspiro[benzo[f]chromene-3,2'-indolin]-1'-yl)propanamide
CID 2729897
1',3',3'-Trimethylspiro[benzo[g]chromene-2,2'-indole]
CID 2853337
1,3,3-Trimethylspiro[indoline-2,3'-[3H]-naphtho[2,1-b]pyran]
CID 1897521
Photorome III
CID 3754026
3',3'-Dimethyl-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 13796087
1'-[(2-Fluorophenyl)methyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 13796092
1'-[(3-Fluorophenyl)methyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 13796093
1'-[(4-Fluorophenyl)methyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 13796094
1'-[(2,4-Difluorophenyl)methyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 13796095

Frequently Asked Questions

What is the IUPAC name of 1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene]?
The IUPAC name of 1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene] (CID 58596660) is 1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene].
What is the SMILES notation for 1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene]?
The canonical SMILES for 1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene] is CCN1c2ccc3c(c2C(CC)(CC)C12C=Cc1c(cc(C(F)(F)F)c4ccc(-c5ccccc5)cc14)O2)CCCC3.
What is the InChIKey of 1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene]?
The InChIKey is KTYFHDMFWJFATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3NO/c1-4-35(5-2)34-27-15-11-10-14-25(27)17-19-32(34)41(6-3)36(35)21-20-29-30-22-26(24-12-8-7-9-13-24)16-18-28(30)31(37(38,39)40)23-33(29)42-36/h7-9,12-13,16-23H,4-6,10-11,14-15H2,1-3H3.
What are the key properties of 1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene]?
1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene] has a molecular weight of 567.70 g/mol, XLogP of 10.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-triethyl-9'-phenyl-6'-(trifluoromethyl)spiro[6,7,8,9-tetrahydrobenzo[e]indole-2,3'-benzo[f]chromene] is sourced from PubChem (CID 58596660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).