6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline

C29H31N — CID 118300282

IUPAC6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline
SMILESCC1(C)CCC(C)(C)c2cc3c(C4=CC=C(c5ccccc5)CC4)nccc3cc21
InChIInChI=1S/C29H31N/c1-28(2)15-16-29(3,4)26-19-24-23(18-25(26)28)14-17-30-27(24)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-10,12,14,17-19H,11,13,15-16H2,1-4H3
InChIKeyMUJYHBPQUIMXFC-UHFFFAOYSA-N
MW393.57 g/mol
LogP7.84
Rot. Bonds2

About 6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline

6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline (PubChem CID 118300282) has the molecular formula C29H31N and a molecular weight of 393.57 g/mol. Its IUPAC name is 6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline.

Molecular Properties

Compound Name6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline
PubChem CID118300282
Molecular FormulaC29H31N
Molecular Weight393.57 g/mol
Exact Mass393.25
IUPAC Name6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline
SMILESCC1(C)CCC(C)(C)c2cc3c(C4=CC=C(c5ccccc5)CC4)nccc3cc21
InChIInChI=1S/C29H31N/c1-28(2)15-16-29(3,4)26-19-24-23(18-25(26)28)14-17-30-27(24)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-10,12,14,17-19H,11,13,15-16H2,1-4H3
InChIKeyMUJYHBPQUIMXFC-UHFFFAOYSA-N
XLogP7.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline?
The IUPAC name of 6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline (CID 118300282) is 6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline.
What is the SMILES notation for 6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline?
The canonical SMILES for 6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline is CC1(C)CCC(C)(C)c2cc3c(C4=CC=C(c5ccccc5)CC4)nccc3cc21.
What is the InChIKey of 6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline?
The InChIKey is MUJYHBPQUIMXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N/c1-28(2)15-16-29(3,4)26-19-24-23(18-25(26)28)14-17-30-27(24)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h5-10,12,14,17-19H,11,13,15-16H2,1-4H3.
What are the key properties of 6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline?
6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline has a molecular weight of 393.57 g/mol, XLogP of 7.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9,9-tetramethyl-1-(4-phenylcyclohexa-1,3-dien-1-yl)-7,8-dihydrobenzo[g]isoquinoline is sourced from PubChem (CID 118300282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).