7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline

C46H43N — CID 89341996

IUPAC7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline
SMILESCC(C)(C)c1c2cc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)ccc3-4)ccc2c(C(C)(C)C)c2c1ccc1cccnc12
InChIInChI=1S/C46H43N/c1-44(2,3)41-36-23-16-29-15-12-24-47-43(29)40(36)42(45(4,5)6)35-22-19-30(25-37(35)41)32-18-21-34-33-20-17-31(28-13-10-9-11-14-28)26-38(33)46(7,8)39(34)27-32/h9-27H,1-8H3
InChIKeyDZVYWGGHJFQABT-UHFFFAOYSA-N
MW609.86 g/mol
LogP12.78
Rot. Bonds2

About 7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline

7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline (PubChem CID 89341996) has the molecular formula C46H43N and a molecular weight of 609.86 g/mol. Its IUPAC name is 7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline.

Molecular Properties

Compound Name7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline
PubChem CID89341996
Molecular FormulaC46H43N
Molecular Weight609.86 g/mol
Exact Mass609.34
IUPAC Name7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline
SMILESCC(C)(C)c1c2cc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)ccc3-4)ccc2c(C(C)(C)C)c2c1ccc1cccnc12
InChIInChI=1S/C46H43N/c1-44(2,3)41-36-23-16-29-15-12-24-47-43(29)40(36)42(45(4,5)6)35-22-19-30(25-37(35)41)32-18-21-34-33-20-17-31(28-13-10-9-11-14-28)26-38(33)46(7,8)39(34)27-32/h9-27H,1-8H3
InChIKeyDZVYWGGHJFQABT-UHFFFAOYSA-N
XLogP12.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.86
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(9,9-dimethylfluoren-2-yl)-7,12-diphenylnaphtho[2,3-h]quinoline
CID 89342054
9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)-10-(10-phenylanthracen-9-yl)anthracene
CID 123895448
2-(7-diphenylphosphoryl-9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 134470948
5-[9,9-dimethyl-7-(10-naphthalen-2-ylbenzo[g]quinolin-5-yl)fluoren-2-yl]-10-phenylbenzo[g]quinoline
CID 59183207
9-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene
CID 123996984
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
2-(7-benzo[c]phenanthren-2-yl-9,9-dimethylfluoren-2-yl)benzo[c]phenanthrene
CID 123543063
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
2,4-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine;8-[4-[4-(4-phenylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 161276945
2-[3-[6-(9,9-dimethyl-7-phenylfluoren-2-yl)naphthalen-2-yl]phenyl]triphenylene
CID 58569367
9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
CID 171422020
13-(9,9-dimethylfluoren-2-yl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
CID 71229717

Frequently Asked Questions

What is the IUPAC name of 7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline?
The IUPAC name of 7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline (CID 89341996) is 7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline.
What is the SMILES notation for 7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline?
The canonical SMILES for 7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline is CC(C)(C)c1c2cc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)ccc3-4)ccc2c(C(C)(C)C)c2c1ccc1cccnc12.
What is the InChIKey of 7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline?
The InChIKey is DZVYWGGHJFQABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N/c1-44(2,3)41-36-23-16-29-15-12-24-47-43(29)40(36)42(45(4,5)6)35-22-19-30(25-37(35)41)32-18-21-34-33-20-17-31(28-13-10-9-11-14-28)26-38(33)46(7,8)39(34)27-32/h9-27H,1-8H3.
What are the key properties of 7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline?
7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline has a molecular weight of 609.86 g/mol, XLogP of 12.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-ditert-butyl-9-(9,9-dimethyl-7-phenylfluoren-2-yl)naphtho[2,3-h]quinoline is sourced from PubChem (CID 89341996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).