5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole

C44H29N3S — CID 139307553

IUPAC5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2ccc(C3=NC(c4ccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)cc4)Nc4ccccc43)cc2)cc1
InChIInChI=1S/C44H29N3S/c1-2-10-28(11-3-1)29-18-20-30(21-19-29)42-35-13-4-7-15-37(35)45-44(46-42)31-22-24-32(25-23-31)47-38-16-8-5-14-36(38)41-39(47)27-26-34-33-12-6-9-17-40(33)48-43(34)41/h1-27,44-45H
InChIKeyMFBRNHAPOSCBLC-UHFFFAOYSA-N
MW631.80 g/mol
LogP11.78
Rot. Bonds4

About 5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 139307553) has the molecular formula C44H29N3S and a molecular weight of 631.80 g/mol. Its IUPAC name is 5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID139307553
Molecular FormulaC44H29N3S
Molecular Weight631.80 g/mol
Exact Mass631.21
IUPAC Name5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2ccc(C3=NC(c4ccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)cc4)Nc4ccccc43)cc2)cc1
InChIInChI=1S/C44H29N3S/c1-2-10-28(11-3-1)29-18-20-30(21-19-29)42-35-13-4-7-15-37(35)45-44(46-42)31-22-24-32(25-23-31)47-38-16-8-5-14-36(38)41-39(47)27-26-34-33-12-6-9-17-40(33)48-43(34)41/h1-27,44-45H
InChIKeyMFBRNHAPOSCBLC-UHFFFAOYSA-N
XLogP11.78
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole with MolForge

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Related Compounds

12-[4-(4-cyclohexa-1,5-dien-1-yl-1,2-dihydroquinazolin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163633492
18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 145373913
7-[4-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]-5-pyridin-2-ylindolo[2,3-b]carbazole
CID 163454570
9-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580043
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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 118535684
12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130180366
12-[4-(6-dibenzothiophen-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-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 145156440
9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122466058
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
5-(4-ethylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 118689653
5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 167193144

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 139307553) is 5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2ccc(C3=NC(c4ccc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)cc4)Nc4ccccc43)cc2)cc1.
What is the InChIKey of 5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is MFBRNHAPOSCBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3S/c1-2-10-28(11-3-1)29-18-20-30(21-19-29)42-35-13-4-7-15-37(35)45-44(46-42)31-22-24-32(25-23-31)47-38-16-8-5-14-36(38)41-39(47)27-26-34-33-12-6-9-17-40(33)48-43(34)41/h1-27,44-45H.
What are the key properties of 5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 631.80 g/mol, XLogP of 11.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 139307553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).