9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole

C58H62N4 — CID 102443194

IUPAC9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole
SMILESCC(C)CCC[C@@H](C)CCn1c2ccccc2c2cc(C#Cc3ccnc(-c4cc(C#Cc5ccc6c(c5)c5ccccc5n6CC[C@H](C)CCCC(C)C)ccn4)c3)ccc21
InChIInChI=1S/C58H62N4/c1-41(2)13-11-15-43(5)31-35-61-55-19-9-7-17-49(55)51-37-45(25-27-57(51)61)21-23-47-29-33-59-53(39-47)54-40-48(30-34-60-54)24-22-46-26-28-58-52(38-46)50-18-8-10-20-56(50)62(58)36-32-44(6)16-12-14-42(3)4/h7-10,17-20,25-30,33-34,37-44H,11-16,31-32,35-36H2,1-6H3/t43-,44-/m1/s1
InChIKeyYTTZSADMGRPCSN-NDOUMJCMSA-N
MW815.16 g/mol
LogP14.86
Rot. Bonds15

About 9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole

9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole (PubChem CID 102443194) has the molecular formula C58H62N4 and a molecular weight of 815.16 g/mol. Its IUPAC name is 9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole.

Molecular Properties

Compound Name9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole
PubChem CID102443194
Molecular FormulaC58H62N4
Molecular Weight815.16 g/mol
Exact Mass814.50
IUPAC Name9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole
SMILESCC(C)CCC[C@@H](C)CCn1c2ccccc2c2cc(C#Cc3ccnc(-c4cc(C#Cc5ccc6c(c5)c5ccccc5n6CC[C@H](C)CCCC(C)C)ccn4)c3)ccc21
InChIInChI=1S/C58H62N4/c1-41(2)13-11-15-43(5)31-35-61-55-19-9-7-17-49(55)51-37-45(25-27-57(51)61)21-23-47-29-33-59-53(39-47)54-40-48(30-34-60-54)24-22-46-26-28-58-52(38-46)50-18-8-10-20-56(50)62(58)36-32-44(6)16-12-14-42(3)4/h7-10,17-20,25-30,33-34,37-44H,11-16,31-32,35-36H2,1-6H3/t43-,44-/m1/s1
InChIKeyYTTZSADMGRPCSN-NDOUMJCMSA-N
XLogP14.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.16
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole?
The IUPAC name of 9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole (CID 102443194) is 9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole.
What is the SMILES notation for 9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole?
The canonical SMILES for 9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole is CC(C)CCC[C@@H](C)CCn1c2ccccc2c2cc(C#Cc3ccnc(-c4cc(C#Cc5ccc6c(c5)c5ccccc5n6CC[C@H](C)CCCC(C)C)ccn4)c3)ccc21.
What is the InChIKey of 9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole?
The InChIKey is YTTZSADMGRPCSN-NDOUMJCMSA-N. The full InChI is InChI=1S/C58H62N4/c1-41(2)13-11-15-43(5)31-35-61-55-19-9-7-17-49(55)51-37-45(25-27-57(51)61)21-23-47-29-33-59-53(39-47)54-40-48(30-34-60-54)24-22-46-26-28-58-52(38-46)50-18-8-10-20-56(50)62(58)36-32-44(6)16-12-14-42(3)4/h7-10,17-20,25-30,33-34,37-44H,11-16,31-32,35-36H2,1-6H3/t43-,44-/m1/s1.
What are the key properties of 9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole?
9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole has a molecular weight of 815.16 g/mol, XLogP of 14.86, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R)-3,7-dimethyloctyl]-3-[2-[2-[4-[2-[9-[(3R)-3,7-dimethyloctyl]carbazol-3-yl]ethynyl]-2-pyridinyl]-4-pyridinyl]ethynyl]carbazole is sourced from PubChem (CID 102443194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).