1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole

C68H64N8 — CID 139067176

IUPAC1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n([C@H]2c3ccc(c4ccccc34)CCc3ccc(c4ccccc34)[C@@H]2n2nc(C)cc2C)n1.Cc1cc(C)n([C@H]2c3ccc(c4ccccc34)CCc3ccc(c4ccccc34)[C@@H]2n2nc(C)cc2C)n1
InChIInChI=1S/2C34H32N4/c2*1-21-19-23(3)37(35-21)33-31-17-15-25(27-9-5-7-11-29(27)31)13-14-26-16-18-32(30-12-8-6-10-28(26)30)34(33)38-24(4)20-22(2)36-38/h2*5-12,15-20,33-34H,13-14H2,1-4H3/t2*33-,34-/m00/s1
InChIKeyQBLRDNAAYJUGHY-HIRUTWPWSA-N
MW993.32 g/mol
LogP15.19
Rot. Bonds4

About 1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole

1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole (PubChem CID 139067176) has the molecular formula C68H64N8 and a molecular weight of 993.32 g/mol. Its IUPAC name is 1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole
PubChem CID139067176
Molecular FormulaC68H64N8
Molecular Weight993.32 g/mol
Exact Mass992.53
IUPAC Name1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n([C@H]2c3ccc(c4ccccc34)CCc3ccc(c4ccccc34)[C@@H]2n2nc(C)cc2C)n1.Cc1cc(C)n([C@H]2c3ccc(c4ccccc34)CCc3ccc(c4ccccc34)[C@@H]2n2nc(C)cc2C)n1
InChIInChI=1S/2C34H32N4/c2*1-21-19-23(3)37(35-21)33-31-17-15-25(27-9-5-7-11-29(27)31)13-14-26-16-18-32(30-12-8-6-10-28(26)30)34(33)38-24(4)20-22(2)36-38/h2*5-12,15-20,33-34H,13-14H2,1-4H3/t2*33-,34-/m00/s1
InChIKeyQBLRDNAAYJUGHY-HIRUTWPWSA-N
XLogP15.19
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.32
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole with MolForge

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Related Compounds

1,1',1"-((2,4,6-Trimethylbenzene-1,3,5-triyl)tris(methylene))tris(3,5-dimethyl-1H-pyrazole)
CID 15190542
N-methyl-4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline;N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine
CID 157779332
N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 158802628
N-methyl-4-[5-[4-(4-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]aniline;N-methyl-4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]aniline;1-methyl-4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine;1-[4-[3-phenanthren-2-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazine
CID 162060553
1,1',1''-((2,4,6-Triethylbenzene-1,3,5-triyl)tris(methylene))tris(3,5-dimethyl-1H-pyrazole)
CID 100942121
1-Butyl-4-[3,6,8-tris(1-butyltriazol-4-yl)pyren-1-yl]triazole
CID 101953637
3-Anthracen-9-yl-1-[[4-[(3-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
CID 102165026
1,2-Bis[(3,5-diphenyl-1H-pyrazol-1-yl)methyl]benzene
CID 124021908
1,3,6,8-Tetrakis-(1-dodecyl-1h-1,2,3-triazol-4-yl)pyrene
CID 129820973
1,3,5-Tris[2'-((3,5-dimethylpyrazol-1-yl)methyl) phenyl]benzene
CID 139136564
Bis(3-anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole);benzene
CID 139147019
3-Anthracen-9-yl-1-[[4-[(5-anthracen-9-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
CID 139147020

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole (CID 139067176) is 1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole is Cc1cc(C)n([C@H]2c3ccc(c4ccccc34)CCc3ccc(c4ccccc34)[C@@H]2n2nc(C)cc2C)n1.Cc1cc(C)n([C@H]2c3ccc(c4ccccc34)CCc3ccc(c4ccccc34)[C@@H]2n2nc(C)cc2C)n1.
What is the InChIKey of 1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole?
The InChIKey is QBLRDNAAYJUGHY-HIRUTWPWSA-N. The full InChI is InChI=1S/2C34H32N4/c2*1-21-19-23(3)37(35-21)33-31-17-15-25(27-9-5-7-11-29(27)31)13-14-26-16-18-32(30-12-8-6-10-28(26)30)34(33)38-24(4)20-22(2)36-38/h2*5-12,15-20,33-34H,13-14H2,1-4H3/t2*33-,34-/m00/s1.
What are the key properties of 1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole?
1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole has a molecular weight of 993.32 g/mol, XLogP of 15.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-(3,5-dimethylpyrazol-1-yl)-2-pentacyclo[12.6.2.24,11.05,10.015,20]tetracosa-1(21),4(24),5,7,9,11(23),14(22),15,17,19-decaenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 139067176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).