5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole

C50H29N3S — CID 142570472

IUPAC5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole
SMILESc1ccc2cc3c(cc2c1)c1cccc(-c2ccc4c(c2)sc2ccc5ccccc5c24)c1n3-c1nc(-c2cccc3ccccc23)c2ccccc2n1
InChIInChI=1S/C50H29N3S/c1-2-14-33-28-44-42(27-32(33)13-1)39-21-10-19-37(34-23-25-41-46(29-34)54-45-26-24-31-12-4-6-17-36(31)47(41)45)49(39)53(44)50-51-43-22-8-7-18-40(43)48(52-50)38-20-9-15-30-11-3-5-16-35(30)38/h1-29H
InChIKeyBYWLPDOULRYFGS-UHFFFAOYSA-N
MW703.87 g/mol
LogP13.89
Rot. Bonds3

About 5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole

5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole (PubChem CID 142570472) has the molecular formula C50H29N3S and a molecular weight of 703.87 g/mol. Its IUPAC name is 5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole.

Molecular Properties

Compound Name5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole
PubChem CID142570472
Molecular FormulaC50H29N3S
Molecular Weight703.87 g/mol
Exact Mass703.21
IUPAC Name5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole
SMILESc1ccc2cc3c(cc2c1)c1cccc(-c2ccc4c(c2)sc2ccc5ccccc5c24)c1n3-c1nc(-c2cccc3ccccc23)c2ccccc2n1
InChIInChI=1S/C50H29N3S/c1-2-14-33-28-44-42(27-32(33)13-1)39-21-10-19-37(34-23-25-41-46(29-34)54-45-26-24-31-12-4-6-17-36(31)47(41)45)49(39)53(44)50-51-43-22-8-7-18-40(43)48(52-50)38-20-9-15-30-11-3-5-16-35(30)38/h1-29H
InChIKeyBYWLPDOULRYFGS-UHFFFAOYSA-N
XLogP13.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.87
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole
CID 142570384
1-naphtho[2,1-b][1]benzothiol-10-yl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142572129
4-dibenzothiophen-2-yl-5-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]benzo[b]carbazole
CID 142570761
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-naphtho[2,1-b][1]benzothiol-10-ylcarbazole
CID 142570234
15-(4-naphtho[2,1-b][1]benzothiol-9-ylquinazolin-2-yl)-6-phenyl-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene
CID 155335629
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-10-ylcarbazole
CID 142571631
4-naphtho[2,1-b][1]benzofuran-8-yl-5-(4-phenylquinazolin-2-yl)benzo[b]carbazole
CID 142571530
7-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-8-naphtho[2,1-b][1]benzothiol-9-ylbenzo[c]carbazole;propane
CID 142571781
12-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;16-(4-naphthalen-1-ylquinazolin-2-yl)-20-naphtho[2,1-b][1]benzothiol-10-yl-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene;22-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 159179267
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-dibenzothiophen-2-ylbenzo[b]carbazole;propane
CID 142570568
1-benzo[a]carbazol-11-yl-5-(4-dibenzofuran-3-ylquinazolin-2-yl)benzo[b]carbazole;1-benzo[a]carbazol-11-yl-5-(4-dibenzothiophen-3-ylquinazolin-2-yl)benzo[b]carbazole;1-benzo[a]carbazol-11-yl-5-(4-fluoranthen-3-ylquinazolin-2-yl)benzo[b]carbazole
CID 159257339
3-[9-(4-dibenzothiophen-3-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-naphthalen-1-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-naphthalen-2-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 165104887

Frequently Asked Questions

What is the IUPAC name of 5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole?
The IUPAC name of 5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole (CID 142570472) is 5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole.
What is the SMILES notation for 5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole?
The canonical SMILES for 5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole is c1ccc2cc3c(cc2c1)c1cccc(-c2ccc4c(c2)sc2ccc5ccccc5c24)c1n3-c1nc(-c2cccc3ccccc23)c2ccccc2n1.
What is the InChIKey of 5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole?
The InChIKey is BYWLPDOULRYFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3S/c1-2-14-33-28-44-42(27-32(33)13-1)39-21-10-19-37(34-23-25-41-46(29-34)54-45-26-24-31-12-4-6-17-36(31)47(41)45)49(39)53(44)50-51-43-22-8-7-18-40(43)48(52-50)38-20-9-15-30-11-3-5-16-35(30)38/h1-29H.
What are the key properties of 5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole?
5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole has a molecular weight of 703.87 g/mol, XLogP of 13.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole is sourced from PubChem (CID 142570472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).