1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium

C58H43N2+ — CID 145377652

IUPAC1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium
SMILESCC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc([N+]4=C(c5ccccc5)N=C4c4cc5ccccc5c5ccccc45)c3)ccc21
InChIInChI=1S/C58H43N2/c1-57(2)51-24-14-12-22-46(51)48-33-37(26-28-53(48)57)40-30-41(38-27-29-54-49(34-38)47-23-13-15-25-52(47)58(54,3)4)32-42(31-40)60-55(36-16-6-5-7-17-36)59-56(60)50-35-39-18-8-9-19-43(39)44-20-10-11-21-45(44)50/h5-35H,1-4H3/q+1
InChIKeyURQVADKWPHACMV-UHFFFAOYSA-N
MW768.00 g/mol
LogP14.49
Rot. Bonds5

About 1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium

1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium (PubChem CID 145377652) has the molecular formula C58H43N2+ and a molecular weight of 768.00 g/mol. Its IUPAC name is 1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium.

Molecular Properties

Compound Name1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium
PubChem CID145377652
Molecular FormulaC58H43N2+
Molecular Weight768.00 g/mol
Exact Mass767.34
IUPAC Name1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium
SMILESCC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc([N+]4=C(c5ccccc5)N=C4c4cc5ccccc5c5ccccc45)c3)ccc21
InChIInChI=1S/C58H43N2/c1-57(2)51-24-14-12-22-46(51)48-33-37(26-28-53(48)57)40-30-41(38-27-29-54-49(34-38)47-23-13-15-25-52(47)58(54,3)4)32-42(31-40)60-55(36-16-6-5-7-17-36)59-56(60)50-35-39-18-8-9-19-43(39)44-20-10-11-21-45(44)50/h5-35H,1-4H3/q+1
InChIKeyURQVADKWPHACMV-UHFFFAOYSA-N
XLogP14.49
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.00
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-3-yl)-10-(3-phenanthren-9-ylphenyl)anthracene
CID 59195515
10,10-dimethyl-16-(3-phenyl-5-triphenylen-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 160900630
4-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyridine
CID 121450695
2-(11,11-dimethylbenzo[b]fluoren-9-yl)-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 155465363
10,10-dimethyl-6-(10-phenylanthracen-9-yl)pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene;10,10,12,12-tetramethyl-7-(10-phenylanthracen-9-yl)indeno[2,1-b]fluorene
CID 162244977
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine;2-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyridine
CID 161235712
6,12-bis(9,9-dimethylfluoren-3-yl)-2-phenanthren-2-ylchrysene
CID 58511770
9-[3-(9,9-dimethylfluoren-3-yl)phenyl]-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140784212
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
2-(11,11-dimethylbenzo[b]fluoren-9-yl)-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 155465629
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-5-phenylphenyl]phenanthrene
CID 58569124

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium?
The IUPAC name of 1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium (CID 145377652) is 1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium.
What is the SMILES notation for 1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium?
The canonical SMILES for 1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium is CC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc([N+]4=C(c5ccccc5)N=C4c4cc5ccccc5c5ccccc45)c3)ccc21.
What is the InChIKey of 1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium?
The InChIKey is URQVADKWPHACMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43N2/c1-57(2)51-24-14-12-22-46(51)48-33-37(26-28-53(48)57)40-30-41(38-27-29-54-49(34-38)47-23-13-15-25-52(47)58(54,3)4)32-42(31-40)60-55(36-16-6-5-7-17-36)59-56(60)50-35-39-18-8-9-19-43(39)44-20-10-11-21-45(44)50/h5-35H,1-4H3/q+1.
What are the key properties of 1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium?
1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium has a molecular weight of 768.00 g/mol, XLogP of 14.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(9,9-dimethylfluoren-3-yl)phenyl]-2-phenanthren-9-yl-4-phenyl-1,3-diazet-1-ium is sourced from PubChem (CID 145377652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).