2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene

C45H35N5 — CID 11136016

IUPAC2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
SMILESCc1ccc(C2c3c(-c4ccccc4)nn(-c4ccccc4)c3N(c3ccc(C)cc3)c3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C45H35N5/c1-31-23-27-33(28-24-31)39-40-42(34-15-7-3-8-16-34)46-49(37-19-11-5-12-20-37)44(40)48(36-29-25-32(2)26-30-36)45-41(39)43(35-17-9-4-10-18-35)47-50(45)38-21-13-6-14-22-38/h3-30,39H,1-2H3
InChIKeyHARBXCVQAVZPHK-UHFFFAOYSA-N
MW645.81 g/mol
LogP10.97
Rot. Bonds6

About 2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene

2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene (PubChem CID 11136016) has the molecular formula C45H35N5 and a molecular weight of 645.81 g/mol. Its IUPAC name is 2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene.

Molecular Properties

Compound Name2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
PubChem CID11136016
Molecular FormulaC45H35N5
Molecular Weight645.81 g/mol
Exact Mass645.29
IUPAC Name2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
SMILESCc1ccc(C2c3c(-c4ccccc4)nn(-c4ccccc4)c3N(c3ccc(C)cc3)c3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C45H35N5/c1-31-23-27-33(28-24-31)39-40-42(34-15-7-3-8-16-34)46-49(37-19-11-5-12-20-37)44(40)48(36-29-25-32(2)26-30-36)45-41(39)43(35-17-9-4-10-18-35)47-50(45)38-21-13-6-14-22-38/h3-30,39H,1-2H3
InChIKeyHARBXCVQAVZPHK-UHFFFAOYSA-N
XLogP10.97
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene with MolForge

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Related Compounds

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CID 4285177
4-[(5-Amino-3-methyl-1-phenylpyrazol-4-yl)-phenylmethyl]-3-methyl-1-phenylpyrazol-5-amine
CID 4447969
4-[(5-Amino-3-methyl-1-phenylpyrazol-4-yl)-(4-methylphenyl)methyl]-5-methyl-2-phenylpyrazol-3-amine
CID 4460292
4-[(5-Amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine
CID 3581003
4-[(5-Amino-3-methyl-1-phenylpyrazol-4-yl)-(4-ethylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine
CID 4463090
5-Methyl-2-[3-methyl-5-(4-methylphenyl)pyrazol-1-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 53327753
6-Benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155806080
3,5-Dimethyl-1,4,7-triphenylpyrazolo[5,4-b]pyrazolo[4,5-e]pyridine
CID 14788703
4-Phenyl-2-[4-(propan-2-YL)phenyl]-6-(pyrrolidin-1-YL)-2H-pyrazolo[3,4-D]pyrimidin-3-amine
CID 42667739
4,9,14-Tris[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
CID 58831193
4,9-Bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
CID 129087613
4-(4-Methylphenyl)-9,14-bis[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
CID 132155860

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The IUPAC name of 2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene (CID 11136016) is 2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene.
What is the SMILES notation for 2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The canonical SMILES for 2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene is Cc1ccc(C2c3c(-c4ccccc4)nn(-c4ccccc4)c3N(c3ccc(C)cc3)c3c2c(-c2ccccc2)nn3-c2ccccc2)cc1.
What is the InChIKey of 2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The InChIKey is HARBXCVQAVZPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N5/c1-31-23-27-33(28-24-31)39-40-42(34-15-7-3-8-16-34)46-49(37-19-11-5-12-20-37)44(40)48(36-29-25-32(2)26-30-36)45-41(39)43(35-17-9-4-10-18-35)47-50(45)38-21-13-6-14-22-38/h3-30,39H,1-2H3.
What are the key properties of 2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene has a molecular weight of 645.81 g/mol, XLogP of 10.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(4-methylphenyl)-4,6,10,12-tetraphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene is sourced from PubChem (CID 11136016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).