bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole

C72H72N4 — CID 164976192

IUPACbis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole
SMILESC.C.CC.CC.CC.CC.Cn1c2ccccc2c2cc(-n3c4c(c5ccccc53)C=C=C=C4)ccc21.Cn1c2ccccc2c2ccc(-n3c4c(c5ccccc53)C=C=C=C4)cc21.c1ccccc#1.c1ccccc#1
InChIInChI=1S/2C25H16N2.2C6H4.4C2H6.2CH4/c1-26-22-11-5-2-10-20(22)21-16-17(14-15-23(21)26)27-24-12-6-3-8-18(24)19-9-4-7-13-25(19)27;1-26-22-11-5-2-8-18(22)21-15-14-17(16-25(21)26)27-23-12-6-3-9-19(23)20-10-4-7-13-24(20)27;2*1-2-4-6-5-3-1;4*1-2;;/h2*2-3,5-6,8-16H,1H3;2*1-4H;4*1-2H3;2*1H4
InChIKeyDUUUSKZKZNGAPM-UHFFFAOYSA-N
MW993.40 g/mol
LogP20.09
Rot. Bonds2

About bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole

bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole (PubChem CID 164976192) has the molecular formula C72H72N4 and a molecular weight of 993.40 g/mol. Its IUPAC name is bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Namebis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole
PubChem CID164976192
Molecular FormulaC72H72N4
Molecular Weight993.40 g/mol
Exact Mass992.58
IUPAC Namebis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole
SMILESC.C.CC.CC.CC.CC.Cn1c2ccccc2c2cc(-n3c4c(c5ccccc53)C=C=C=C4)ccc21.Cn1c2ccccc2c2ccc(-n3c4c(c5ccccc53)C=C=C=C4)cc21.c1ccccc#1.c1ccccc#1
InChIInChI=1S/2C25H16N2.2C6H4.4C2H6.2CH4/c1-26-22-11-5-2-10-20(22)21-16-17(14-15-23(21)26)27-24-12-6-3-8-18(24)19-9-4-7-13-25(19)27;1-26-22-11-5-2-8-18(22)21-15-14-17(16-25(21)26)27-23-12-6-3-9-19(23)20-10-4-7-13-24(20)27;2*1-2-4-6-5-3-1;4*1-2;;/h2*2-3,5-6,8-16H,1H3;2*1-4H;4*1-2H3;2*1H4
InChIKeyDUUUSKZKZNGAPM-UHFFFAOYSA-N
XLogP20.09
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.40
LogP ≤ 520.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 149037909
1,8-di(carbazol-9-yl)-9-methylcarbazole;2,7-di(carbazol-9-yl)-9-methylcarbazole;3,6-di(carbazol-9-yl)-9-methylcarbazole
CID 159435151
9-methyl-3-[3-[9-(9-methylcarbazol-3-yl)carbazol-3-yl]oxycarbazol-9-yl]carbazole
CID 71232754
9-[9-(9-methylcarbazol-2-yl)carbazol-2-yl]-3,6-diphenylcarbazole
CID 118335035
5-(8-carbazol-9-yldibenzofuran-2-yl)cyclohepta[b]indole
CID 144687418
2-carbazol-9-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 121274428
9-methyl-3-[3-[9-(9-methyl-6-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-9-yl]-6-phenylcarbazole
CID 71232675
9-methyl-3-(3-phenylcarbazol-9-yl)carbazole
CID 118137351
2-(3-carbazol-9-ylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121274440
5,19-di(carbazol-9-yl)-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaene
CID 132542295
3-carbazol-9-yl-9-phenylcarbazole;ethane
CID 145117169
9-methyl-3-[3-[2-[9-(9-methylcarbazol-3-yl)carbazol-3-yl]propan-2-yl]carbazol-9-yl]carbazole
CID 71232688

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole?
The IUPAC name of bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole (CID 164976192) is bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole.
What is the SMILES notation for bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole?
The canonical SMILES for bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole is C.C.CC.CC.CC.CC.Cn1c2ccccc2c2cc(-n3c4c(c5ccccc53)C=C=C=C4)ccc21.Cn1c2ccccc2c2ccc(-n3c4c(c5ccccc53)C=C=C=C4)cc21.c1ccccc#1.c1ccccc#1.
What is the InChIKey of bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole?
The InChIKey is DUUUSKZKZNGAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H16N2.2C6H4.4C2H6.2CH4/c1-26-22-11-5-2-10-20(22)21-16-17(14-15-23(21)26)27-24-12-6-3-8-18(24)19-9-4-7-13-25(19)27;1-26-22-11-5-2-8-18(22)21-15-14-17(16-25(21)26)27-23-12-6-3-9-19(23)20-10-4-7-13-24(20)27;2*1-2-4-6-5-3-1;4*1-2;;/h2*2-3,5-6,8-16H,1H3;2*1-4H;4*1-2H3;2*1H4.
What are the key properties of bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole?
bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole has a molecular weight of 993.40 g/mol, XLogP of 20.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexa-1,3-dien-5-yne);ethane;methane;9-(9-methylcarbazol-2-yl)carbazole;9-(9-methylcarbazol-3-yl)carbazole is sourced from PubChem (CID 164976192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).