2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole

C41H24N2O2S — CID 171754443

IUPAC2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole
SMILESc1ccc2c(c1)NC(c1cc3ccccc3c3oc4cc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)ccc4c13)O2
InChIInChI=1S/C41H24N2O2S/c1-2-10-25-23(9-1)21-30(41-42-31-13-5-7-15-33(31)45-41)37-28-18-17-24(22-34(28)44-40(25)37)43-32-14-6-3-11-26(32)27-19-20-36-38(39(27)43)29-12-4-8-16-35(29)46-36/h1-22,41-42H
InChIKeyKPZAYRKKFHLDDK-UHFFFAOYSA-N
MW608.72 g/mol
LogP11.71
Rot. Bonds2

About 2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole

2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole (PubChem CID 171754443) has the molecular formula C41H24N2O2S and a molecular weight of 608.72 g/mol. Its IUPAC name is 2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole
PubChem CID171754443
Molecular FormulaC41H24N2O2S
Molecular Weight608.72 g/mol
Exact Mass608.16
IUPAC Name2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole
SMILESc1ccc2c(c1)NC(c1cc3ccccc3c3oc4cc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)ccc4c13)O2
InChIInChI=1S/C41H24N2O2S/c1-2-10-25-23(9-1)21-30(41-42-31-13-5-7-15-33(31)45-41)37-28-18-17-24(22-34(28)44-40(25)37)43-32-14-6-3-11-26(32)27-19-20-36-38(39(27)43)29-12-4-8-16-35(29)46-36/h1-22,41-42H
InChIKeyKPZAYRKKFHLDDK-UHFFFAOYSA-N
XLogP11.71
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

22-[7-(9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621526
2-(4-benzo[a]carbazol-11-ylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 167453174
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
12-dibenzofuran-2-yl-[1]benzofuro[3,2-a]carbazole;5-dibenzofuran-2-yl-[1]benzofuro[3,2-c]carbazole;14-dibenzofuran-2-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;12-dibenzothiophen-2-yl-[1]benzofuro[3,2-a]carbazole;7-dibenzothiophen-2-yl-[1]benzofuro[2,3-b]carbazole;14-dibenzothiophen-2-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 159688697
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130180366
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
12-dibenzofuran-3-yl-11-phenylindolo[2,3-a]carbazole;12-dibenzothiophen-2-yl-11-phenylindolo[2,3-a]carbazole;12-dibenzothiophen-3-yl-11-phenylindolo[2,3-a]carbazole
CID 158708574

Frequently Asked Questions

What is the IUPAC name of 2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole (CID 171754443) is 2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole is c1ccc2c(c1)NC(c1cc3ccccc3c3oc4cc(-n5c6ccccc6c6ccc7sc8ccccc8c7c65)ccc4c13)O2.
What is the InChIKey of 2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole?
The InChIKey is KPZAYRKKFHLDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N2O2S/c1-2-10-25-23(9-1)21-30(41-42-31-13-5-7-15-33(31)45-41)37-28-18-17-24(22-34(28)44-40(25)37)43-32-14-6-3-11-26(32)27-19-20-36-38(39(27)43)29-12-4-8-16-35(29)46-36/h1-22,41-42H.
What are the key properties of 2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole?
2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole has a molecular weight of 608.72 g/mol, XLogP of 11.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-([1]benzothiolo[3,2-a]carbazol-12-yl)naphtho[1,2-b][1]benzofuran-6-yl]-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 171754443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).