11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine

C47H35N — CID 88549554

IUPAC11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESCC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(N3c4ccccc4CCc4ccccc43)c3ccccc13)c1ccccc21
InChIInChI=1S/C47H35N/c1-47(2)40-24-12-11-23-38(40)45-33-18-6-5-17-32(33)39(29-41(45)47)44-34-19-7-9-21-36(34)46(37-22-10-8-20-35(37)44)48-42-25-13-3-15-30(42)27-28-31-16-4-14-26-43(31)48/h3-26,29H,27-28H2,1-2H3
InChIKeyUYTIHZLXZYCQNG-UHFFFAOYSA-N
MW613.80 g/mol
LogP12.69
Rot. Bonds2

About 11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine

11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 88549554) has the molecular formula C47H35N and a molecular weight of 613.80 g/mol. Its IUPAC name is 11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID88549554
Molecular FormulaC47H35N
Molecular Weight613.80 g/mol
Exact Mass613.28
IUPAC Name11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESCC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(N3c4ccccc4CCc4ccccc43)c3ccccc13)c1ccccc21
InChIInChI=1S/C47H35N/c1-47(2)40-24-12-11-23-38(40)45-33-18-6-5-17-32(33)39(29-41(45)47)44-34-19-7-9-21-36(34)46(37-22-10-8-20-35(37)44)48-42-25-13-3-15-30(42)27-28-31-16-4-14-26-43(31)48/h3-26,29H,27-28H2,1-2H3
InChIKeyUYTIHZLXZYCQNG-UHFFFAOYSA-N
XLogP12.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 512.69
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

11-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 91007170
10-[10-(9,9,17,17-tetramethyl-12-hexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaenyl)anthracen-9-yl]phenothiazine
CID 89002344
7,7-dimethyl-5-[10-(2,3,4,5,6-pentamethylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 123260279
5-[10-(4-tert-butylphenyl)anthracen-9-yl]-7,7-dimethylbenzo[c]fluorene
CID 123566390
10-[10-(9,9-dimethylacridin-10-yl)anthracen-9-yl]-9,9-dimethylacridine
CID 59399619
5-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]-10-methylphenazine
CID 59195797
5-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-7,7-dimethylbenzo[c]fluorene
CID 91114293
19-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724618
10-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-2-ylanthracen-9-yl]-9H-acridine
CID 59196394
2-[9-(7,7-dimethylbenzo[c]fluoren-5-yl)-10-phenylanthracen-2-yl]-9,9-dimethyl-10-phenylacridine
CID 89024085
10-[10-(9,9-dimethylfluoren-4-yl)-3-methylanthracen-9-yl]phenoxazine
CID 59196124
7,7-dimethyl-5-[10-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]anthracen-9-yl]benzo[c]fluorene
CID 123322545

Frequently Asked Questions

What is the IUPAC name of 11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine (CID 88549554) is 11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine is CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(N3c4ccccc4CCc4ccccc43)c3ccccc13)c1ccccc21.
What is the InChIKey of 11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is UYTIHZLXZYCQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N/c1-47(2)40-24-12-11-23-38(40)45-33-18-6-5-17-32(33)39(29-41(45)47)44-34-19-7-9-21-36(34)46(37-22-10-8-20-35(37)44)48-42-25-13-3-15-30(42)27-28-31-16-4-14-26-43(31)48/h3-26,29H,27-28H2,1-2H3.
What are the key properties of 11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine?
11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 613.80 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 88549554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).