3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole

C60H44N4 — CID 145327690

IUPAC3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole
SMILESCC1(C)c2ccccc2-c2c(-c3ccc4c(c3)C3CC(c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)=CC=C3N4c3ccccc3)cccc21
InChIInChI=1S/C60H44N4/c1-60(2)52-23-13-12-21-49(52)56-48(22-14-24-53(56)60)45-33-35-54-50(37-45)51-38-46(34-36-55(51)64(54)47-19-10-5-11-20-47)59-62-57(43-29-25-41(26-30-43)39-15-6-3-7-16-39)61-58(63-59)44-31-27-42(28-32-44)40-17-8-4-9-18-40/h3-37,51H,38H2,1-2H3
InChIKeyOPNVXOJNMBLIGQ-UHFFFAOYSA-N
MW821.04 g/mol
LogP15.12
Rot. Bonds7

About 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole

3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole (PubChem CID 145327690) has the molecular formula C60H44N4 and a molecular weight of 821.04 g/mol. Its IUPAC name is 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole.

Molecular Properties

Compound Name3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole
PubChem CID145327690
Molecular FormulaC60H44N4
Molecular Weight821.04 g/mol
Exact Mass820.36
IUPAC Name3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole
SMILESCC1(C)c2ccccc2-c2c(-c3ccc4c(c3)C3CC(c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)=CC=C3N4c3ccccc3)cccc21
InChIInChI=1S/C60H44N4/c1-60(2)52-23-13-12-21-49(52)56-48(22-14-24-53(56)60)45-33-35-54-50(37-45)51-38-46(34-36-55(51)64(54)47-19-10-5-11-20-47)59-62-57(43-29-25-41(26-30-43)39-15-6-3-7-16-39)61-58(63-59)44-31-27-42(28-32-44)40-17-8-4-9-18-40/h3-37,51H,38H2,1-2H3
InChIKeyOPNVXOJNMBLIGQ-UHFFFAOYSA-N
XLogP15.12
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.04
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-bis(9,9-dimethylfluoren-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150850
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine
CID 165151106
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 126543666
2-(9,9-dimethylfluoren-4-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine
CID 165150402
4-[4-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 121450715
16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenyl-4,4a-dihydrocarbazol-3-yl)phenyl]-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 167186001
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,4-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 175619642
2-(9,9-dimethylfluoren-4-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 146632838
2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-10-phenylacridine
CID 71007170
2-phenyl-4-(4-phenylphenyl)-6-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-4-yl)phenyl]-1,3,5-triazine
CID 166901559
2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethyl-10-phenylacridine
CID 118472949
2-[4-(9,9-dimethylfluoren-4-yl)phenyl]-4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazine
CID 146632776

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole?
The IUPAC name of 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole (CID 145327690) is 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole.
What is the SMILES notation for 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole?
The canonical SMILES for 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole is CC1(C)c2ccccc2-c2c(-c3ccc4c(c3)C3CC(c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)=CC=C3N4c3ccccc3)cccc21.
What is the InChIKey of 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole?
The InChIKey is OPNVXOJNMBLIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N4/c1-60(2)52-23-13-12-21-49(52)56-48(22-14-24-53(56)60)45-33-35-54-50(37-45)51-38-46(34-36-55(51)64(54)47-19-10-5-11-20-47)59-62-57(43-29-25-41(26-30-43)39-15-6-3-7-16-39)61-58(63-59)44-31-27-42(28-32-44)40-17-8-4-9-18-40/h3-37,51H,38H2,1-2H3.
What are the key properties of 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole?
3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole has a molecular weight of 821.04 g/mol, XLogP of 15.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(9,9-dimethylfluoren-4-yl)-9-phenyl-4,4a-dihydrocarbazole is sourced from PubChem (CID 145327690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).