5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine

C34H30N2O3 — CID 90895737

IUPAC5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2cc(C=Cc3ccc(C=Cc4ccccc4)cc3)ccc2N2Cc3cc([N+](=O)[O-])ccc3OC21C
InChIInChI=1S/C34H30N2O3/c1-33(2)30-21-27(16-15-26-13-11-25(12-14-26)10-9-24-7-5-4-6-8-24)17-19-31(30)35-23-28-22-29(36(37)38)18-20-32(28)39-34(33,35)3/h4-22H,23H2,1-3H3
InChIKeySOUKZRYBOFAVES-UHFFFAOYSA-N
MW514.63 g/mol
LogP8.34
Rot. Bonds5

About 5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine

5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine (PubChem CID 90895737) has the molecular formula C34H30N2O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine.

Molecular Properties

Compound Name5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
PubChem CID90895737
Molecular FormulaC34H30N2O3
Molecular Weight514.63 g/mol
Exact Mass514.23
IUPAC Name5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine
SMILESCC1(C)c2cc(C=Cc3ccc(C=Cc4ccccc4)cc3)ccc2N2Cc3cc([N+](=O)[O-])ccc3OC21C
InChIInChI=1S/C34H30N2O3/c1-33(2)30-21-27(16-15-26-13-11-25(12-14-26)10-9-24-7-5-4-6-8-24)17-19-31(30)35-23-28-22-29(36(37)38)18-20-32(28)39-34(33,35)3/h4-22H,23H2,1-3H3
InChIKeySOUKZRYBOFAVES-UHFFFAOYSA-N
XLogP8.34
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine
CID 919364
17-nitro-6-phenyl-21-oxa-13-azapentacyclo[11.8.0.01,6.07,12.015,20]henicosa-7,9,11,15(20),16,18-hexaene
CID 102414874
5a,6,6-trimethyl-2-nitro-4-phenyl-12H-indolo[2,1-b][1,3]benzoxazine
CID 102223161
5a,6,10b-trimethyl-2-nitro-11H-chromeno[2,3-b]indole
CID 139243709
4-[(E)-2-(4-methoxy-6,6-dimethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazin-5a-yl)ethenyl]-N,N-dimethylaniline
CID 164669003
(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
CID 177452266
11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 11011050
1-methyl-4-nitro-2-(2-phenylethenyl)benzene
CID 816813
3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde
CID 122204762
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
(10aS)-8-bromo-10,10-dimethyl-10a-[(E)-2-(3-nitrophenyl)ethenyl]-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
CID 41003741
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998

Frequently Asked Questions

What is the IUPAC name of 5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
The IUPAC name of 5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine (CID 90895737) is 5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine.
What is the SMILES notation for 5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
The canonical SMILES for 5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine is CC1(C)c2cc(C=Cc3ccc(C=Cc4ccccc4)cc3)ccc2N2Cc3cc([N+](=O)[O-])ccc3OC21C.
What is the InChIKey of 5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
The InChIKey is SOUKZRYBOFAVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O3/c1-33(2)30-21-27(16-15-26-13-11-25(12-14-26)10-9-24-7-5-4-6-8-24)17-19-31(30)35-23-28-22-29(36(37)38)18-20-32(28)39-34(33,35)3/h4-22H,23H2,1-3H3.
What are the key properties of 5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine?
5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine has a molecular weight of 514.63 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,6,6-trimethyl-2-nitro-8-[2-[4-(2-phenylethenyl)phenyl]ethenyl]-12H-indolo[2,1-b][1,3]benzoxazine is sourced from PubChem (CID 90895737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).