trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane

C38H36N6S2 — CID 130369517

IUPACtrimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane
SMILESCS(C)(C)c1cnc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ncc(S(C)(C)C)cn4)ccc32)nc1
InChIInChI=1S/C38H36N6S2/c1-45(2,3)27-21-39-37(40-22-27)43-33-13-9-7-11-29(33)31-19-25(15-17-35(31)43)26-16-18-36-32(20-26)30-12-8-10-14-34(30)44(36)38-41-23-28(24-42-38)46(4,5)6/h7-24H,1-6H3
InChIKeyNJUUGXVAHVPTJA-UHFFFAOYSA-N
MW640.88 g/mol
LogP9.23
Rot. Bonds5

About trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane

trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane (PubChem CID 130369517) has the molecular formula C38H36N6S2 and a molecular weight of 640.88 g/mol. Its IUPAC name is trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane.

Molecular Properties

Compound Nametrimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane
PubChem CID130369517
Molecular FormulaC38H36N6S2
Molecular Weight640.88 g/mol
Exact Mass640.24
IUPAC Nametrimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane
SMILESCS(C)(C)c1cnc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ncc(S(C)(C)C)cn4)ccc32)nc1
InChIInChI=1S/C38H36N6S2/c1-45(2,3)27-21-39-37(40-22-27)43-33-13-9-7-11-29(33)31-19-25(15-17-35(31)43)26-16-18-36-32(20-26)30-12-8-10-14-34(30)44(36)38-41-23-28(24-42-38)46(4,5)6/h7-24H,1-6H3
InChIKeyNJUUGXVAHVPTJA-UHFFFAOYSA-N
XLogP9.23
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.88
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane?
The IUPAC name of trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane (CID 130369517) is trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane.
What is the SMILES notation for trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane?
The canonical SMILES for trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane is CS(C)(C)c1cnc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ncc(S(C)(C)C)cn4)ccc32)nc1.
What is the InChIKey of trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane?
The InChIKey is NJUUGXVAHVPTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6S2/c1-45(2,3)27-21-39-37(40-22-27)43-33-13-9-7-11-29(33)31-19-25(15-17-35(31)43)26-16-18-36-32(20-26)30-12-8-10-14-34(30)44(36)38-41-23-28(24-42-38)46(4,5)6/h7-24H,1-6H3.
What are the key properties of trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane?
trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane has a molecular weight of 640.88 g/mol, XLogP of 9.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[3-[9-[5-(trimethyl-λ4-sulfanyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-λ4-sulfane is sourced from PubChem (CID 130369517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).