11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole

C49H31N3 — CID 163677441

IUPAC11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole
SMILESC1=CCC2C=Cc3c(n(-c4nc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)nc5ccccc45)c4ccccc34)C2=C1
InChIInChI=1S/C49H31N3/c1-2-15-31-30(14-1)28-29-35-34-18-7-12-27-44(34)52(46(31)35)48-37-20-6-11-26-43(37)50-47(51-48)38-21-13-25-42-45(38)36-19-5-10-24-41(36)49(42)39-22-8-3-16-32(39)33-17-4-9-23-40(33)49/h1-13,15-30H,14H2
InChIKeyJHXKAKRUUJNGQV-UHFFFAOYSA-N
MW661.81 g/mol
LogP11.57
Rot. Bonds2

About 11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole

11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole (PubChem CID 163677441) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole.

Molecular Properties

Compound Name11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole
PubChem CID163677441
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole
SMILESC1=CCC2C=Cc3c(n(-c4nc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)nc5ccccc45)c4ccccc34)C2=C1
InChIInChI=1S/C49H31N3/c1-2-15-31-30(14-1)28-29-35-34-18-7-12-27-44(34)52(46(31)35)48-37-20-6-11-26-43(37)50-47(51-48)38-21-13-25-42-45(38)36-19-5-10-24-41(36)49(42)39-22-8-3-16-32(39)33-17-4-9-23-40(33)49/h1-13,15-30H,14H2
InChIKeyJHXKAKRUUJNGQV-UHFFFAOYSA-N
XLogP11.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole
CID 126536578
9-[2-(9,9-dimethylfluoren-4-yl)quinazolin-4-yl]-3-naphthalen-2-ylcarbazole
CID 126537282
9-[4'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2-yl]carbazole
CID 168836616
5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146391930
4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
CID 126537023
11'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-phenylspiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 156559628
9-[4-carbazol-9-yl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 168742739
4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146392119
9-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 90059498
2-naphthalen-1-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 146649139
4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
CID 126537139
4-[2-(9,9-dimethylfluoren-4-yl)quinazolin-4-yl]-4,23-diazanonacyclo[21.10.1.02,22.03,15.05,14.08,13.016,21.024,29.030,34]tetratriaconta-1(33),2(22),3(15),5(14),6,8,10,12,17,19,24,26,28,30(34),31-pentadecaene
CID 148836840

Frequently Asked Questions

What is the IUPAC name of 11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole?
The IUPAC name of 11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole (CID 163677441) is 11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole.
What is the SMILES notation for 11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole?
The canonical SMILES for 11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole is C1=CCC2C=Cc3c(n(-c4nc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)nc5ccccc45)c4ccccc34)C2=C1.
What is the InChIKey of 11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole?
The InChIKey is JHXKAKRUUJNGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-15-31-30(14-1)28-29-35-34-18-7-12-27-44(34)52(46(31)35)48-37-20-6-11-26-43(37)50-47(51-48)38-21-13-25-42-45(38)36-19-5-10-24-41(36)49(42)39-22-8-3-16-32(39)33-17-4-9-23-40(33)49/h1-13,15-30H,14H2.
What are the key properties of 11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole?
11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole has a molecular weight of 661.81 g/mol, XLogP of 11.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-4,4a-dihydrobenzo[a]carbazole is sourced from PubChem (CID 163677441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).