3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine

C46H41N3O — CID 59126005

IUPAC3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine
SMILESCCN(c1ccc(C)cc1)c1ccc2c(c1)-c1cc(N(CC)c3ccc(C)cc3)ccc1C21Oc2ccccc2-c2c1c1ccccc1n2C
InChIInChI=1S/C46H41N3O/c1-6-48(32-20-16-30(3)17-21-32)34-24-26-40-38(28-34)39-29-35(49(7-2)33-22-18-31(4)19-23-33)25-27-41(39)46(40)44-36-12-8-10-14-42(36)47(5)45(44)37-13-9-11-15-43(37)50-46/h8-29H,6-7H2,1-5H3
InChIKeyCYLIDAHFCCZCPZ-UHFFFAOYSA-N
MW651.85 g/mol
LogP11.44
Rot. Bonds6

About 3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine

3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine (PubChem CID 59126005) has the molecular formula C46H41N3O and a molecular weight of 651.85 g/mol. Its IUPAC name is 3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine.

Molecular Properties

Compound Name3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine
PubChem CID59126005
Molecular FormulaC46H41N3O
Molecular Weight651.85 g/mol
Exact Mass651.32
IUPAC Name3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine
SMILESCCN(c1ccc(C)cc1)c1ccc2c(c1)-c1cc(N(CC)c3ccc(C)cc3)ccc1C21Oc2ccccc2-c2c1c1ccccc1n2C
InChIInChI=1S/C46H41N3O/c1-6-48(32-20-16-30(3)17-21-32)34-24-26-40-38(28-34)39-29-35(49(7-2)33-22-18-31(4)19-23-33)25-27-41(39)46(40)44-36-12-8-10-14-42(36)47(5)45(44)37-13-9-11-15-43(37)50-46/h8-29H,6-7H2,1-5H3
InChIKeyCYLIDAHFCCZCPZ-UHFFFAOYSA-N
XLogP11.44
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine with MolForge

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Related Compounds

7-[4-(dimethylamino)-2-ethylphenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 139885397
7-[2-butoxy-4-(diethylamino)phenyl]-7-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyridin-5-one
CID 139885391
2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14297605
5-[4-(dipropylamino)-2-methylphenyl]-5-(1-methyl-2-phenylindol-3-yl)furo[3,4-b]pyrazin-7-one
CID 18916362
[4-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-2-benzofuran-1-yl]-3-methylphenyl]-diethylazanium
CID 86307504
5,11,11-trimethyl-N,N-bis(4-methylphenyl)indeno[1,2-b]carbazol-9-amine
CID 58501433
3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 139689106
3-(1-butyl-2-methylindol-3-yl)-6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 58964023
2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14297599
N-(4-methylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-amine
CID 134568085
2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143856827
1-N-(9,9-dimethylfluoren-3-yl)-1-N,4-N-bis(4-methylphenyl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 71249275

Frequently Asked Questions

What is the IUPAC name of 3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine?
The IUPAC name of 3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine (CID 59126005) is 3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine.
What is the SMILES notation for 3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine?
The canonical SMILES for 3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine is CCN(c1ccc(C)cc1)c1ccc2c(c1)-c1cc(N(CC)c3ccc(C)cc3)ccc1C21Oc2ccccc2-c2c1c1ccccc1n2C.
What is the InChIKey of 3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine?
The InChIKey is CYLIDAHFCCZCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N3O/c1-6-48(32-20-16-30(3)17-21-32)34-24-26-40-38(28-34)39-29-35(49(7-2)33-22-18-31(4)19-23-33)25-27-41(39)46(40)44-36-12-8-10-14-42(36)47(5)45(44)37-13-9-11-15-43(37)50-46/h8-29H,6-7H2,1-5H3.
What are the key properties of 3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine?
3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine has a molecular weight of 651.85 g/mol, XLogP of 11.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine is sourced from PubChem (CID 59126005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).