2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole

C42H37N — CID 118312956

IUPAC2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole
SMILESCCn1c2c(c3cc(C)ccc31)C(C)(C)c1cc(-c3c4ccccc4c(-c4cc(C)cc(C)c4)c4ccccc34)ccc1-2
InChIInChI=1S/C42H37N/c1-7-43-37-19-16-25(2)23-35(37)40-41(43)34-18-17-28(24-36(34)42(40,5)6)38-30-12-8-10-14-32(30)39(33-15-11-9-13-31(33)38)29-21-26(3)20-27(4)22-29/h8-24H,7H2,1-6H3
InChIKeyRHWNWFXOULNXSO-UHFFFAOYSA-N
MW555.77 g/mol
LogP11.53
Rot. Bonds3

About 2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole

2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole (PubChem CID 118312956) has the molecular formula C42H37N and a molecular weight of 555.77 g/mol. Its IUPAC name is 2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole.

Molecular Properties

Compound Name2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole
PubChem CID118312956
Molecular FormulaC42H37N
Molecular Weight555.77 g/mol
Exact Mass555.29
IUPAC Name2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole
SMILESCCn1c2c(c3cc(C)ccc31)C(C)(C)c1cc(-c3c4ccccc4c(-c4cc(C)cc(C)c4)c4ccccc34)ccc1-2
InChIInChI=1S/C42H37N/c1-7-43-37-19-16-25(2)23-35(37)40-41(43)34-18-17-28(24-36(34)42(40,5)6)38-30-12-8-10-14-32(30)39(33-15-11-9-13-31(33)38)29-21-26(3)20-27(4)22-29/h8-24H,7H2,1-6H3
InChIKeyRHWNWFXOULNXSO-UHFFFAOYSA-N
XLogP11.53
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5'-ethyl-1,1,3,3,8'-pentamethylspiro[cyclobutane-2,10'-indeno[1,2-b]indole]
CID 153467800
8,10,10-trimethyl-2-(10-phenylanthracen-9-yl)-5H-indeno[1,2-b]indole
CID 118312979
9-(9,9-dimethylfluoren-2-yl)-10-[10-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-3-methylanthracen-9-yl]-2-methylanthracene
CID 58782810
9-(9,9-dimethylfluoren-2-yl)-10-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-methylanthracene
CID 59195744
3-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]-9-methylcarbazole
CID 59194893
8,8,13,13-tetramethyl-5,16-bis(10-naphthalen-1-ylanthracen-9-yl)hexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene
CID 59182479
6-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]chrysene
CID 59194713
10-(4-tert-butylphenyl)-9-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-(3,5-dimethylphenyl)-2-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-(4-methylphenyl)-2-naphthalen-1-ylanthracene
CID 161305898
11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
CID 58194555
9-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-10-(4-methylphenyl)anthracene
CID 142701707
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-(10-naphthalen-1-ylanthracen-9-yl)anthracene
CID 20822239
3-[4-[4-[2,6-bis(3-methylphenyl)-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-9-ethylcarbazole;3-[4-(2,3-dimethyl-10-phenylanthracen-9-yl)phenyl]-9-ethylcarbazole
CID 160737474

Frequently Asked Questions

What is the IUPAC name of 2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole?
The IUPAC name of 2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole (CID 118312956) is 2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole.
What is the SMILES notation for 2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole?
The canonical SMILES for 2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole is CCn1c2c(c3cc(C)ccc31)C(C)(C)c1cc(-c3c4ccccc4c(-c4cc(C)cc(C)c4)c4ccccc34)ccc1-2.
What is the InChIKey of 2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole?
The InChIKey is RHWNWFXOULNXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N/c1-7-43-37-19-16-25(2)23-35(37)40-41(43)34-18-17-28(24-36(34)42(40,5)6)38-30-12-8-10-14-32(30)39(33-15-11-9-13-31(33)38)29-21-26(3)20-27(4)22-29/h8-24H,7H2,1-6H3.
What are the key properties of 2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole?
2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole has a molecular weight of 555.77 g/mol, XLogP of 11.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(3,5-dimethylphenyl)anthracen-9-yl]-5-ethyl-8,10,10-trimethylindeno[1,2-b]indole is sourced from PubChem (CID 118312956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).