2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole

C44H26BrNS — CID 122666172

IUPAC2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole
SMILESBrc1cc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc(-c2cc3ccccc3c3c2sc2c4ccccc4ccc23)c1
InChIInChI=1S/C44H26BrNS/c45-32-23-30(28-19-20-37-36-16-8-9-17-40(36)46(41(37)26-28)33-12-2-1-3-13-33)22-31(24-32)39-25-29-11-5-6-14-34(29)42-38-21-18-27-10-4-7-15-35(27)43(38)47-44(39)42/h1-26H
InChIKeySIDZFDNTAZAMLC-UHFFFAOYSA-N
MW680.67 g/mol
LogP13.55
Rot. Bonds3

About 2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole

2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole (PubChem CID 122666172) has the molecular formula C44H26BrNS and a molecular weight of 680.67 g/mol. Its IUPAC name is 2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole
PubChem CID122666172
Molecular FormulaC44H26BrNS
Molecular Weight680.67 g/mol
Exact Mass679.10
IUPAC Name2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole
SMILESBrc1cc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc(-c2cc3ccccc3c3c2sc2c4ccccc4ccc23)c1
InChIInChI=1S/C44H26BrNS/c45-32-23-30(28-19-20-37-36-16-8-9-17-40(36)46(41(37)26-28)33-12-2-1-3-13-33)22-31(24-32)39-25-29-11-5-6-14-34(29)42-38-21-18-27-10-4-7-15-35(27)43(38)47-44(39)42/h1-26H
InChIKeySIDZFDNTAZAMLC-UHFFFAOYSA-N
XLogP13.55
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.67
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole with MolForge

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Related Compounds

2-[3-bromo-5-(4-phenylnaphthalen-1-yl)phenyl]-9-phenylcarbazole
CID 118349518
2-(3-bromo-5-naphtho[2,3-b][1]benzothiol-6-ylphenyl)-9-phenylcarbazole
CID 122666145
7-phenyl-3-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole;7-phenyl-2-(7-phenylbenzo[g]carbazol-9-yl)benzo[c]carbazole;7-phenyl-3-(7-phenylbenzo[g]carbazol-9-yl)benzo[c]carbazole
CID 159885247
2-[3-[3,5-bis(9-phenylcarbazol-2-yl)phenyl]-5-(9-phenylcarbazol-2-yl)phenyl]-9-phenylcarbazole
CID 59858750
15-phenyl-8-[4-(9-phenylcarbazol-2-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,16(25),17,19,21,23-dodecaene
CID 164740406
9-phenyl-3-[4-phenyl-6-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-13-yl)-1,3,5-triazin-2-yl]carbazole
CID 166845570
7-phenyl-3-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 130351055
3-(6-naphthalen-1-ylnaphthalen-2-yl)-7-phenylbenzo[c]carbazole
CID 130351343
3-(3-bromo-5-phenylphenyl)-9-phenylcarbazole
CID 90030350
2-[3-(3-bromophenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole
CID 118289181
3-[3,5-di(phenanthren-9-yl)phenyl]-9-phenylcarbazole
CID 87167202
N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 150047610

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole (CID 122666172) is 2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole.
What is the SMILES notation for 2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole is Brc1cc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc(-c2cc3ccccc3c3c2sc2c4ccccc4ccc23)c1.
What is the InChIKey of 2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole?
The InChIKey is SIDZFDNTAZAMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26BrNS/c45-32-23-30(28-19-20-37-36-16-8-9-17-40(36)46(41(37)26-28)33-12-2-1-3-13-33)22-31(24-32)39-25-29-11-5-6-14-34(29)42-38-21-18-27-10-4-7-15-35(27)43(38)47-44(39)42/h1-26H.
What are the key properties of 2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole?
2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole has a molecular weight of 680.67 g/mol, XLogP of 13.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 122666172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).