9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene

C63H42 — CID 58569088

IUPAC9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene
SMILESCC1(C)c2cc(-c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)ccc2-c2ccc(-c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)cc21
InChIInChI=1S/C63H42/c1-63(2)61-37-43(41-23-19-39-21-25-47(33-49(39)31-41)59-35-45-11-3-5-13-51(45)53-15-7-9-17-55(53)59)27-29-57(61)58-30-28-44(38-62(58)63)42-24-20-40-22-26-48(34-50(40)32-42)60-36-46-12-4-6-14-52(46)54-16-8-10-18-56(54)60/h3-38H,1-2H3
InChIKeyALLPIAQDTIGMNI-UHFFFAOYSA-N
MW799.03 g/mol
LogP17.58
Rot. Bonds4

About 9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene

9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene (PubChem CID 58569088) has the molecular formula C63H42 and a molecular weight of 799.03 g/mol. Its IUPAC name is 9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene.

Molecular Properties

Compound Name9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene
PubChem CID58569088
Molecular FormulaC63H42
Molecular Weight799.03 g/mol
Exact Mass798.33
IUPAC Name9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene
SMILESCC1(C)c2cc(-c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)ccc2-c2ccc(-c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)cc21
InChIInChI=1S/C63H42/c1-63(2)61-37-43(41-23-19-39-21-25-47(33-49(39)31-41)59-35-45-11-3-5-13-51(45)53-15-7-9-17-55(53)59)27-29-57(61)58-30-28-44(38-62(58)63)42-24-20-40-22-26-48(34-50(40)32-42)60-36-46-12-4-6-14-52(46)54-16-8-10-18-56(54)60/h3-38H,1-2H3
InChIKeyALLPIAQDTIGMNI-UHFFFAOYSA-N
XLogP17.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.03
LogP ≤ 517.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58883838
9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
CID 58569626
9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene
CID 58569461
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
6-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]chrysene
CID 58569084
9-[9,9-dimethyl-7-(7,9,9-trimethylfluoren-2-yl)fluoren-2-yl]phenanthrene
CID 143227241
9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 58569125
3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene
CID 123538339
9-[2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 58569156
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]phenanthrene
CID 58569211
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
CID 58511730
21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 58569858

Frequently Asked Questions

What is the IUPAC name of 9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene?
The IUPAC name of 9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene (CID 58569088) is 9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene.
What is the SMILES notation for 9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene?
The canonical SMILES for 9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene is CC1(C)c2cc(-c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)ccc2-c2ccc(-c3ccc4ccc(-c5cc6ccccc6c6ccccc56)cc4c3)cc21.
What is the InChIKey of 9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene?
The InChIKey is ALLPIAQDTIGMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42/c1-63(2)61-37-43(41-23-19-39-21-25-47(33-49(39)31-41)59-35-45-11-3-5-13-51(45)53-15-7-9-17-55(53)59)27-29-57(61)58-30-28-44(38-62(58)63)42-24-20-40-22-26-48(34-50(40)32-42)60-36-46-12-4-6-14-52(46)54-16-8-10-18-56(54)60/h3-38H,1-2H3.
What are the key properties of 9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene?
9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene has a molecular weight of 799.03 g/mol, XLogP of 17.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene is sourced from PubChem (CID 58569088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).