7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one

C72H50N4O2 — CID 118405041

IUPAC7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one
SMILESCC#CCN(CC#CC)c1ccc2cc(-c3ccc(Cn4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)c(=O)oc2c1
InChIInChI=1S/C72H50N4O2/c1-3-5-39-73(40-6-4-2)57-34-29-54-45-60(72(77)78-71(54)46-57)49-27-25-48(26-28-49)47-74-65-35-30-50(52-32-37-69-61(41-52)58-21-13-15-23-67(58)75(69)55-17-9-7-10-18-55)43-63(65)64-44-51(31-36-66(64)74)53-33-38-70-62(42-53)59-22-14-16-24-68(59)76(70)56-19-11-8-12-20-56/h7-38,41-46H,39-40,47H2,1-2H3
InChIKeyQCMVHBOHEJXEPJ-UHFFFAOYSA-N
MW1003.22 g/mol
LogP17.00
Rot. Bonds10

About 7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one

7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one (PubChem CID 118405041) has the molecular formula C72H50N4O2 and a molecular weight of 1003.22 g/mol. Its IUPAC name is 7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one.

Molecular Properties

Compound Name7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one
PubChem CID118405041
Molecular FormulaC72H50N4O2
Molecular Weight1003.22 g/mol
Exact Mass1002.39
IUPAC Name7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one
SMILESCC#CCN(CC#CC)c1ccc2cc(-c3ccc(Cn4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)c(=O)oc2c1
InChIInChI=1S/C72H50N4O2/c1-3-5-39-73(40-6-4-2)57-34-29-54-45-60(72(77)78-71(54)46-57)49-27-25-48(26-28-49)47-74-65-35-30-50(52-32-37-69-61(41-52)58-21-13-15-23-67(58)75(69)55-17-9-7-10-18-55)43-63(65)64-44-51(31-36-66(64)74)53-33-38-70-62(42-53)59-22-14-16-24-68(59)76(70)56-19-11-8-12-20-56/h7-38,41-46H,39-40,47H2,1-2H3
InChIKeyQCMVHBOHEJXEPJ-UHFFFAOYSA-N
XLogP17.00
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.22
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-carbazol-9-yl-3-[4-(N-phenylanilino)phenyl]chromen-2-one
CID 58612989
7-amino-3-[3-[6-[3-(2-oxochromen-3-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one
CID 142252770
3-[9-[4-(1-benzofuran-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 70659036
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726
7-(diethylamino)-3-[4-[6-[3-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]-9-phenylcarbazol-3-yl]phenyl]chromen-2-one;2-[6-(3-oxobenzo[f]chromen-2-yl)-9-phenylcarbazol-3-yl]benzo[f]chromen-3-one;10,10,16,16-tetramethyl-5-[4-[9-phenyl-6-[3-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)phenyl]carbazol-3-yl]phenyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 160752011
3-(4-phenanthren-3-ylphenyl)-9-phenylcarbazole
CID 88569888
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-3-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)aniline
CID 167331264
9-phenyl-3-[4-[[4-(2-phenylphenyl)phenyl]methyl]phenyl]carbazole
CID 157272511
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(3-phenylnaphthalen-2-yl)phenyl]phenanthren-3-amine
CID 168810012
10-hydroxy-3-(9-phenylcarbazol-3-yl)benzo[c]chromen-6-one
CID 121242368
N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 150047610
8-(4-carbazol-9-ylphenyl)benzo[c]chromen-6-one;8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]benzo[c]chromen-6-one
CID 158033258

Frequently Asked Questions

What is the IUPAC name of 7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one?
The IUPAC name of 7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one (CID 118405041) is 7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one.
What is the SMILES notation for 7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one?
The canonical SMILES for 7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one is CC#CCN(CC#CC)c1ccc2cc(-c3ccc(Cn4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)c(=O)oc2c1.
What is the InChIKey of 7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one?
The InChIKey is QCMVHBOHEJXEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N4O2/c1-3-5-39-73(40-6-4-2)57-34-29-54-45-60(72(77)78-71(54)46-57)49-27-25-48(26-28-49)47-74-65-35-30-50(52-32-37-69-61(41-52)58-21-13-15-23-67(58)75(69)55-17-9-7-10-18-55)43-63(65)64-44-51(31-36-66(64)74)53-33-38-70-62(42-53)59-22-14-16-24-68(59)76(70)56-19-11-8-12-20-56/h7-38,41-46H,39-40,47H2,1-2H3.
What are the key properties of 7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one?
7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one has a molecular weight of 1003.22 g/mol, XLogP of 17.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(but-2-ynyl)amino]-3-[4-[[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]methyl]phenyl]chromen-2-one is sourced from PubChem (CID 118405041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).