4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline

C51H34N2S — CID 145186656

IUPAC4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline
SMILESC1=CC2=C(CC1)c1ccccc1C2(c1ccccc1)c1cccc(-c2cccc(-c3nc(-c4ccccc4)c4ccc5c6ccccc6sc5c4n3)c2)c1
InChIInChI=1S/C51H34N2S/c1-3-15-33(16-4-1)47-43-30-29-42-41-25-9-12-28-46(41)54-49(42)48(43)53-50(52-47)36-19-13-17-34(31-36)35-18-14-22-38(32-35)51(37-20-5-2-6-21-37)44-26-10-7-23-39(44)40-24-8-11-27-45(40)51/h1-7,9-23,25-32H,8,24H2
InChIKeyMLDOMYMIIDHVEZ-UHFFFAOYSA-N
MW706.91 g/mol
LogP13.45
Rot. Bonds5

About 4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline

4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline (PubChem CID 145186656) has the molecular formula C51H34N2S and a molecular weight of 706.91 g/mol. Its IUPAC name is 4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline.

Molecular Properties

Compound Name4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline
PubChem CID145186656
Molecular FormulaC51H34N2S
Molecular Weight706.91 g/mol
Exact Mass706.24
IUPAC Name4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline
SMILESC1=CC2=C(CC1)c1ccccc1C2(c1ccccc1)c1cccc(-c2cccc(-c3nc(-c4ccccc4)c4ccc5c6ccccc6sc5c4n3)c2)c1
InChIInChI=1S/C51H34N2S/c1-3-15-33(16-4-1)47-43-30-29-42-41-25-9-12-28-46(41)54-49(42)48(43)53-50(52-47)36-19-13-17-34(31-36)35-18-14-22-38(32-35)51(37-20-5-2-6-21-37)44-26-10-7-23-39(44)40-24-8-11-27-45(40)51/h1-7,9-23,25-32H,8,24H2
InChIKeyMLDOMYMIIDHVEZ-UHFFFAOYSA-N
XLogP13.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 166024873
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146367813
2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 167032919
4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
2-(3-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024815
2-(11,11-diphenylbenzo[b]fluoren-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155465469
4-(3-phenylphenyl)-2-(2,9,9-triphenylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146367769
4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603110
2-dibenzothiophen-4-yl-4-phenyl-6-(9-phenylfluoren-9-yl)-1,3,5-triazine
CID 164821282
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978867
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline?
The IUPAC name of 4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline (CID 145186656) is 4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline.
What is the SMILES notation for 4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline?
The canonical SMILES for 4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline is C1=CC2=C(CC1)c1ccccc1C2(c1ccccc1)c1cccc(-c2cccc(-c3nc(-c4ccccc4)c4ccc5c6ccccc6sc5c4n3)c2)c1.
What is the InChIKey of 4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline?
The InChIKey is MLDOMYMIIDHVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2S/c1-3-15-33(16-4-1)47-43-30-29-42-41-25-9-12-28-46(41)54-49(42)48(43)53-50(52-47)36-19-13-17-34(31-36)35-18-14-22-38(32-35)51(37-20-5-2-6-21-37)44-26-10-7-23-39(44)40-24-8-11-27-45(40)51/h1-7,9-23,25-32H,8,24H2.
What are the key properties of 4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline?
4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline has a molecular weight of 706.91 g/mol, XLogP of 13.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[3-[3-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-h]quinazoline is sourced from PubChem (CID 145186656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).