5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole

C44H26BrNS2 — CID 163857387

IUPAC5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole
SMILESBrc1ccc(-c2ccc3c(c2)Sc2ccc(-c4cc5c(c6ccccc46)c4ccccc4n5-c4ccccc4)cc2S3)c2ccccc12
InChIInChI=1S/C44H26BrNS2/c45-37-21-20-30(31-12-4-6-14-33(31)37)27-18-22-40-42(24-27)47-41-23-19-28(25-43(41)48-40)36-26-39-44(34-15-7-5-13-32(34)36)35-16-8-9-17-38(35)46(39)29-10-2-1-3-11-29/h1-26H
InChIKeyOZMFRPVJTVWJEM-UHFFFAOYSA-N
MW712.74 g/mol
LogP13.80
Rot. Bonds3

About 5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole

5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole (PubChem CID 163857387) has the molecular formula C44H26BrNS2 and a molecular weight of 712.74 g/mol. Its IUPAC name is 5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole.

Molecular Properties

Compound Name5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole
PubChem CID163857387
Molecular FormulaC44H26BrNS2
Molecular Weight712.74 g/mol
Exact Mass711.07
IUPAC Name5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole
SMILESBrc1ccc(-c2ccc3c(c2)Sc2ccc(-c4cc5c(c6ccccc46)c4ccccc4n5-c4ccccc4)cc2S3)c2ccccc12
InChIInChI=1S/C44H26BrNS2/c45-37-21-20-30(31-12-4-6-14-33(31)37)27-18-22-40-42(24-27)47-41-23-19-28(25-43(41)48-40)36-26-39-44(34-15-7-5-13-32(34)36)35-16-8-9-17-38(35)46(39)29-10-2-1-3-11-29/h1-26H
InChIKeyOZMFRPVJTVWJEM-UHFFFAOYSA-N
XLogP13.80
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.74
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-phenyl-5-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]benzo[c]carbazole
CID 170044058
9-phenyl-2-[7-(9-phenylcarbazol-2-yl)thianthren-2-yl]carbazole
CID 156634440
7-phenyl-4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)benzo[c]carbazole
CID 170042326
5-(4-tert-butylphenyl)-7-phenylbenzo[c]carbazole
CID 70836954
21-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
CID 167137882
5-phenyl-11-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]benzo[b]carbazole
CID 170041619
12,24-dibromo-9,21-diphenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaene
CID 163799671
21-phenyl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
CID 170448329
16-bromo-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene
CID 87411988
4-naphthalen-1-yl-N-phenyl-N-[4-(7-phenylbenzo[c]carbazol-5-yl)phenyl]aniline
CID 170177852
21-phenyl-5-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
CID 170448360
9-phenyl-3-(11-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-3-yl)carbazole
CID 118860605

Frequently Asked Questions

What is the IUPAC name of 5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole?
The IUPAC name of 5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole (CID 163857387) is 5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole.
What is the SMILES notation for 5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole?
The canonical SMILES for 5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole is Brc1ccc(-c2ccc3c(c2)Sc2ccc(-c4cc5c(c6ccccc46)c4ccccc4n5-c4ccccc4)cc2S3)c2ccccc12.
What is the InChIKey of 5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole?
The InChIKey is OZMFRPVJTVWJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26BrNS2/c45-37-21-20-30(31-12-4-6-14-33(31)37)27-18-22-40-42(24-27)47-41-23-19-28(25-43(41)48-40)36-26-39-44(34-15-7-5-13-32(34)36)35-16-8-9-17-38(35)46(39)29-10-2-1-3-11-29/h1-26H.
What are the key properties of 5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole?
5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole has a molecular weight of 712.74 g/mol, XLogP of 13.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole is sourced from PubChem (CID 163857387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).