11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole

C47H31N3S — CID 146541406

IUPAC11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc5c4sc4c5ccc5c4c4ccccc4n5-c4ccccc4)nc4ccccc34)cc21
InChIInChI=1S/C47H31N3S/c1-47(2)37-20-9-6-15-30(37)31-24-23-28(27-38(31)47)43-34-16-7-10-21-39(34)48-46(49-43)36-19-12-18-32-33-25-26-41-42(45(33)51-44(32)36)35-17-8-11-22-40(35)50(41)29-13-4-3-5-14-29/h3-27H,1-2H3
InChIKeyYXKIJMPMUSQAMV-UHFFFAOYSA-N
MW669.85 g/mol
LogP12.74
Rot. Bonds3

About 11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole

11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 146541406) has the molecular formula C47H31N3S and a molecular weight of 669.85 g/mol. Its IUPAC name is 11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
PubChem CID146541406
Molecular FormulaC47H31N3S
Molecular Weight669.85 g/mol
Exact Mass669.22
IUPAC Name11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc5c4sc4c5ccc5c4c4ccccc4n5-c4ccccc4)nc4ccccc34)cc21
InChIInChI=1S/C47H31N3S/c1-47(2)37-20-9-6-15-30(37)31-24-23-28(27-38(31)47)43-34-16-7-10-21-39(34)48-46(49-43)36-19-12-18-32-33-25-26-41-42(45(33)51-44(32)36)35-17-8-11-22-40(35)50(41)29-13-4-3-5-14-29/h3-27H,1-2H3
InChIKeyYXKIJMPMUSQAMV-UHFFFAOYSA-N
XLogP12.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(9,9-dimethylfluoren-2-yl)-11-(4-phenylquinazolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-(9,9-dimethylfluoren-3-yl)-11-(4-phenylquinazolin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-phenyl-11-[4-(4-phenylquinazolin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158629951
2-dibenzothiophen-4-yl-7-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]benzo[c]carbazole
CID 131979694
12,12-dimethyl-5-[3-(2-phenylquinazolin-4-yl)phenyl]indeno[1,2-c]carbazole
CID 139422523
4-[4-[24-(9,9-dimethylfluoren-2-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]-N,N-diphenylaniline
CID 118651731
3-(9,9-dimethylfluoren-4-yl)-9-phenyl-6-(4-phenylquinazolin-2-yl)carbazole
CID 145327894
7-[4-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]phenyl]benzo[c]carbazole;3-(3-phenylphenyl)-5-(4-phenylquinazolin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-[4-(4-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 158126193
9-(9,9-dimethylfluoren-2-yl)-2-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazole
CID 146617191
2-[2-(6-benzo[b]carbazol-5-ylnaphthalen-2-yl)quinazolin-4-yl]-7-phenylbenzo[c]carbazole;3-[2-(4-benzo[b]carbazol-5-ylphenyl)quinazolin-4-yl]-7-phenylbenzo[c]carbazole;5-[3-[2-(9,9-dimethylfluoren-2-yl)quinazolin-4-yl]naphthalen-1-yl]benzo[b]carbazole
CID 160512960
5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-3-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 146874125
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazole
CID 145327538
9-[2,3-bis(9,9-dimethylfluoren-2-yl)quinoxalin-6-yl]-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 149090484
2-[4-[6-(9,9-dimethylfluoren-2-yl)-9-phenylcarbazol-4-yl]phenyl]-1,3-benzothiazole
CID 145327611

Frequently Asked Questions

What is the IUPAC name of 11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (CID 146541406) is 11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc5c4sc4c5ccc5c4c4ccccc4n5-c4ccccc4)nc4ccccc34)cc21.
What is the InChIKey of 11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is YXKIJMPMUSQAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3S/c1-47(2)37-20-9-6-15-30(37)31-24-23-28(27-38(31)47)43-34-16-7-10-21-39(34)48-46(49-43)36-19-12-18-32-33-25-26-41-42(45(33)51-44(32)36)35-17-8-11-22-40(35)50(41)29-13-4-3-5-14-29/h3-27H,1-2H3.
What are the key properties of 11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 669.85 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 146541406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).