2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline

C45H47N — CID 123336442

IUPAC2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline
SMILESCC1CC2c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc3CCC2CC=C1C1C=CC2=C(C1)C(C)(C)C1=C2CCC=C1
InChIInChI=1S/C45H47N/c1-27-24-37-28(16-20-32(27)30-17-21-35-33-10-6-8-12-38(33)44(2,3)40(35)25-30)14-15-29-19-23-42(46-43(29)37)31-18-22-36-34-11-7-9-13-39(34)45(4,5)41(36)26-31/h7-9,11-13,17-23,26-28,30,37H,6,10,14-16,24-25H2,1-5H3
InChIKeyPVTOOZSMUCXNQR-UHFFFAOYSA-N
MW601.88 g/mol
LogP11.62
Rot. Bonds2

About 2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline

2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline (PubChem CID 123336442) has the molecular formula C45H47N and a molecular weight of 601.88 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline
PubChem CID123336442
Molecular FormulaC45H47N
Molecular Weight601.88 g/mol
Exact Mass601.37
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline
SMILESCC1CC2c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc3CCC2CC=C1C1C=CC2=C(C1)C(C)(C)C1=C2CCC=C1
InChIInChI=1S/C45H47N/c1-27-24-37-28(16-20-32(27)30-17-21-35-33-10-6-8-12-38(33)44(2,3)40(35)25-30)14-15-29-19-23-42(46-43(29)37)31-18-22-36-34-11-7-9-13-39(34)45(4,5)41(36)26-31/h7-9,11-13,17-23,26-28,30,37H,6,10,14-16,24-25H2,1-5H3
InChIKeyPVTOOZSMUCXNQR-UHFFFAOYSA-N
XLogP11.62
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.88
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,9-bis(9,9-dimethylfluoren-2-yl)-1,2,3,4-tetrahydro-1,10-phenanthroline
CID 91581464
16-(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[11.8.2.02,7.09,23.014,19]tricosa-2(7),5,9,11,13(23),14(19),15,17-octaene
CID 90761050
2'-(4-methylphenyl)spiro[1,2,5,6-tetrahydrofluorene-9,9'-fluorene]
CID 142508879
3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole
CID 137420875
CID 145229229
CID 145229229
9,9-dimethyl-2-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]fluorene
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2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
2-(9,9-dimethylfluoren-2-yl)-6-[7-[7-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyridine
CID 58881225
2-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-ylpyridine
CID 175358146
5-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-1-(9,9-dimethylfluoren-2-yl)-2,6-bis(4-methylphenyl)pyrrolo[2,3-f]indole
CID 71016755
2-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-4-(9,9-dimethylfluoren-2-yl)-6-naphthalen-2-yl-1,4-dihydro-1,3,5-triazine
CID 146359376

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline (CID 123336442) is 2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline is CC1CC2c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc3CCC2CC=C1C1C=CC2=C(C1)C(C)(C)C1=C2CCC=C1.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline?
The InChIKey is PVTOOZSMUCXNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N/c1-27-24-37-28(16-20-32(27)30-17-21-35-33-10-6-8-12-38(33)44(2,3)40(35)25-30)14-15-29-19-23-42(46-43(29)37)31-18-22-36-34-11-7-9-13-39(34)45(4,5)41(36)26-31/h7-9,11-13,17-23,26-28,30,37H,6,10,14-16,24-25H2,1-5H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline?
2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline has a molecular weight of 601.88 g/mol, XLogP of 11.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethyl-1,2,5,6-tetrahydrofluoren-2-yl)-10-methyl-6,6a,7,10,11,11a-hexahydro-5H-cyclohepta[h]quinoline is sourced from PubChem (CID 123336442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).