7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine

C69H44N2 — CID 59182996

IUPAC7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3cnc3ccccc34)ccc2-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3cnc3ccccc34)cc21
InChIInChI=1S/C69H44N2/c1-69(2)59-37-47(63-51-19-7-9-21-53(51)65(45-29-27-41-15-3-5-17-43(41)35-45)67-55-23-11-13-25-61(55)70-39-57(63)67)31-33-49(59)50-34-32-48(38-60(50)69)64-52-20-8-10-22-54(52)66(46-30-28-42-16-4-6-18-44(42)36-46)68-56-24-12-14-26-62(56)71-40-58(64)68/h3-40H,1-2H3
InChIKeyWBGKVTADUCPNMS-UHFFFAOYSA-N
MW901.13 g/mol
LogP18.68
Rot. Bonds4

About 7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine

7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine (PubChem CID 59182996) has the molecular formula C69H44N2 and a molecular weight of 901.13 g/mol. Its IUPAC name is 7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine.

Molecular Properties

Compound Name7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine
PubChem CID59182996
Molecular FormulaC69H44N2
Molecular Weight901.13 g/mol
Exact Mass900.35
IUPAC Name7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3cnc3ccccc34)ccc2-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3cnc3ccccc34)cc21
InChIInChI=1S/C69H44N2/c1-69(2)59-37-47(63-51-19-7-9-21-53(51)65(45-29-27-41-15-3-5-17-43(41)35-45)67-55-23-11-13-25-61(55)70-39-57(63)67)31-33-49(59)50-34-32-48(38-60(50)69)64-52-20-8-10-22-54(52)66(46-30-28-42-16-4-6-18-44(42)36-46)68-56-24-12-14-26-62(56)71-40-58(64)68/h3-40H,1-2H3
InChIKeyWBGKVTADUCPNMS-UHFFFAOYSA-N
XLogP18.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.13
LogP ≤ 518.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

7,12-bis[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]benzo[j]phenanthridine
CID 59183754
7,12-bis(9,9-dimethyl-7-phenylfluoren-2-yl)benzo[j]phenanthridine
CID 59183083
7,12-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]benzo[j]phenanthridine
CID 59183936
7,12-bis(6-naphthalen-2-ylnaphthalen-2-yl)benzo[j]phenanthridine
CID 59183805
7-(4-methylphenyl)-12-naphthalen-2-ylbenzo[j]phenanthridine
CID 59183166
7-[4-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)naphthalen-1-yl]-12-phenylbenzo[j]phenanthridine
CID 59183772
7-(3-naphthalen-2-ylphenyl)-12-phenylbenzo[j]phenanthridine
CID 59183474
9-(9,9-dimethylfluoren-2-yl)-10-(10-naphthalen-2-ylanthracen-9-yl)anthracene
CID 20822332
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-naphthalen-2-ylanthracene
CID 20822253
10,10-dimethyl-7,14,21-trinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 58175364
9-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene
CID 59725436
9-(9,9-dimethylfluoren-2-yl)-10-[10-[7-[9,9-dimethyl-7-(10-naphthalen-2-ylanthracen-9-yl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]anthracen-9-yl]anthracene
CID 20822351

Frequently Asked Questions

What is the IUPAC name of 7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine?
The IUPAC name of 7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine (CID 59182996) is 7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine.
What is the SMILES notation for 7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine?
The canonical SMILES for 7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine is CC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3cnc3ccccc34)ccc2-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4c3cnc3ccccc34)cc21.
What is the InChIKey of 7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine?
The InChIKey is WBGKVTADUCPNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N2/c1-69(2)59-37-47(63-51-19-7-9-21-53(51)65(45-29-27-41-15-3-5-17-43(41)35-45)67-55-23-11-13-25-61(55)70-39-57(63)67)31-33-49(59)50-34-32-48(38-60(50)69)64-52-20-8-10-22-54(52)66(46-30-28-42-16-4-6-18-44(42)36-46)68-56-24-12-14-26-62(56)71-40-58(64)68/h3-40H,1-2H3.
What are the key properties of 7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine?
7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine has a molecular weight of 901.13 g/mol, XLogP of 18.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[9,9-dimethyl-7-(12-naphthalen-2-ylbenzo[j]phenanthridin-7-yl)fluoren-2-yl]-12-naphthalen-2-ylbenzo[j]phenanthridine is sourced from PubChem (CID 59182996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).