9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole

C52H31N3S — CID 142570384

IUPAC9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole
SMILESc1ccc2c(-c3ccc(-c4nc(-n5c6ccccc6c6cccc(-c7ccc8c(c7)sc7ccc9ccccc9c78)c65)nc5ccccc45)cc3)cccc2c1
InChIInChI=1S/C52H31N3S/c1-3-14-37-32(11-1)13-9-18-38(37)34-23-25-35(26-24-34)50-43-17-5-7-21-45(43)53-52(54-50)55-46-22-8-6-16-41(46)42-20-10-19-40(51(42)55)36-27-29-44-48(31-36)56-47-30-28-33-12-2-4-15-39(33)49(44)47/h1-31H
InChIKeyMODOVWPDXNMVDA-UHFFFAOYSA-N
MW729.91 g/mol
LogP14.40
Rot. Bonds4

About 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole

9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole (PubChem CID 142570384) has the molecular formula C52H31N3S and a molecular weight of 729.91 g/mol. Its IUPAC name is 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole.

Molecular Properties

Compound Name9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole
PubChem CID142570384
Molecular FormulaC52H31N3S
Molecular Weight729.91 g/mol
Exact Mass729.22
IUPAC Name9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole
SMILESc1ccc2c(-c3ccc(-c4nc(-n5c6ccccc6c6cccc(-c7ccc8c(c7)sc7ccc9ccccc9c78)c65)nc5ccccc45)cc3)cccc2c1
InChIInChI=1S/C52H31N3S/c1-3-14-37-32(11-1)13-9-18-38(37)34-23-25-35(26-24-34)50-43-17-5-7-21-45(43)53-52(54-50)55-46-22-8-6-16-41(46)42-20-10-19-40(51(42)55)36-27-29-44-48(31-36)56-47-30-28-33-12-2-4-15-39(33)49(44)47/h1-31H
InChIKeyMODOVWPDXNMVDA-UHFFFAOYSA-N
XLogP14.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.91
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-naphtho[2,1-b][1]benzothiol-10-yl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142572129
5-(4-naphthalen-1-ylquinazolin-2-yl)-4-naphtho[2,1-b][1]benzothiol-9-ylbenzo[b]carbazole
CID 142570472
12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 71291222
4-dibenzothiophen-2-yl-5-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]benzo[b]carbazole
CID 142570761
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-diphenyl-1,3,5-triazin-2-yl)-1-naphtho[2,1-b][1]benzothiol-10-ylcarbazole
CID 142570234
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-naphtho[2,1-b][1]benzothiol-10-ylcarbazole
CID 142571631
12-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 131999015
1-naphtho[2,1-b][1]benzothiol-10-yl-9-(3-phenylquinoxalin-2-yl)carbazole
CID 142571936
24-(4-naphtho[2,1-b][1]benzothiol-9-ylquinazolin-2-yl)-7-phenyl-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 155335509
8-dibenzofuran-3-yl-7-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 142569722
3-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 163789043

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole?
The IUPAC name of 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole (CID 142570384) is 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole.
What is the SMILES notation for 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole?
The canonical SMILES for 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole is c1ccc2c(-c3ccc(-c4nc(-n5c6ccccc6c6cccc(-c7ccc8c(c7)sc7ccc9ccccc9c78)c65)nc5ccccc45)cc3)cccc2c1.
What is the InChIKey of 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole?
The InChIKey is MODOVWPDXNMVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3S/c1-3-14-37-32(11-1)13-9-18-38(37)34-23-25-35(26-24-34)50-43-17-5-7-21-45(43)53-52(54-50)55-46-22-8-6-16-41(46)42-20-10-19-40(51(42)55)36-27-29-44-48(31-36)56-47-30-28-33-12-2-4-15-39(33)49(44)47/h1-31H.
What are the key properties of 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole?
9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole has a molecular weight of 729.91 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole is sourced from PubChem (CID 142570384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).