12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

C46H25N3S2 — CID 155485602

IUPAC12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESc1ccc2c(c1)ccc1c2c2c3sc4ccccc4c3ccc2n1-c1nc(-c2cc3sc4ccccc4c3c3ccccc23)c2ccccc2n1
InChIInChI=1S/C46H25N3S2/c1-2-12-27-26(11-1)21-23-36-42(27)43-37(24-22-31-29-14-6-9-19-38(29)51-45(31)43)49(36)46-47-35-18-8-5-16-32(35)44(48-46)34-25-40-41(30-15-4-3-13-28(30)34)33-17-7-10-20-39(33)50-40/h1-25H
InChIKeyQPDGFUSXMVCZRQ-UHFFFAOYSA-N
MW683.86 g/mol
LogP13.44
Rot. Bonds2

About 12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (PubChem CID 155485602) has the molecular formula C46H25N3S2 and a molecular weight of 683.86 g/mol. Its IUPAC name is 12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
PubChem CID155485602
Molecular FormulaC46H25N3S2
Molecular Weight683.86 g/mol
Exact Mass683.15
IUPAC Name12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESc1ccc2c(c1)ccc1c2c2c3sc4ccccc4c3ccc2n1-c1nc(-c2cc3sc4ccccc4c3c3ccccc23)c2ccccc2n1
InChIInChI=1S/C46H25N3S2/c1-2-12-27-26(11-1)21-23-36-42(27)43-37(24-22-31-29-14-6-9-19-38(29)51-45(31)43)49(36)46-47-35-18-8-5-16-32(35)44(48-46)34-25-40-41(30-15-4-3-13-28(30)34)33-17-7-10-20-39(33)50-40/h1-25H
InChIKeyQPDGFUSXMVCZRQ-UHFFFAOYSA-N
XLogP13.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

10-dibenzothiophen-4-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 168730639
13-(4-dibenzothiophen-4-ylbenzo[h]quinazolin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162472683
15-(4-dibenzofuran-4-ylquinazolin-2-yl)-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 118243020
13-(1-dibenzothiophen-4-ylbenzo[f]quinazolin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 162473042
9-carbazol-9-yl-7-(4-dibenzothiophen-1-ylquinazolin-2-yl)benzo[c]carbazole
CID 162481219
8-(3-dibenzothiophen-4-ylphenyl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 145419218
9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole
CID 155485518
18-(4-phenylquinazolin-2-yl)-10,21-dithia-18-azaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.020,28.022,27]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19(31),20(28),22,24,26,29-tetradecaene
CID 146610735
7-deuterio-28-(4-phenylquinazolin-2-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631812
9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)-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;5-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 158925541
4-[7-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)benzo[c]carbazol-10-yl]-N,N-diphenylaniline
CID 155485478
9-dibenzofuran-3-yl-12-(4-phenylquinazolin-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;9-dibenzofuran-4-yl-12-(4-phenylquinazolin-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;9-dibenzothiophen-4-yl-12-(4-phenylquinazolin-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 160645000

Frequently Asked Questions

What is the IUPAC name of 12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The IUPAC name of 12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (CID 155485602) is 12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The canonical SMILES for 12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is c1ccc2c(c1)ccc1c2c2c3sc4ccccc4c3ccc2n1-c1nc(-c2cc3sc4ccccc4c3c3ccccc23)c2ccccc2n1.
What is the InChIKey of 12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The InChIKey is QPDGFUSXMVCZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N3S2/c1-2-12-27-26(11-1)21-23-36-42(27)43-37(24-22-31-29-14-6-9-19-38(29)51-45(31)43)49(36)46-47-35-18-8-5-16-32(35)44(48-46)34-25-40-41(30-15-4-3-13-28(30)34)33-17-7-10-20-39(33)50-40/h1-25H.
What are the key properties of 12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene has a molecular weight of 683.86 g/mol, XLogP of 13.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 155485602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).