10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene

C40H30N4 — CID 138601064

IUPAC10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene
SMILESCN1C(c2ccccc2)=NC2=NC1c1cccc(c1)-c1cccc(c1)N(c1ccccc1)c1cccc(c1)-c1cccc2c1
InChIInChI=1S/C40H30N4/c1-43-39(28-12-4-2-5-13-28)41-38-33-18-8-14-29(24-33)31-16-10-22-36(26-31)44(35-20-6-3-7-21-35)37-23-11-17-32(27-37)30-15-9-19-34(25-30)40(43)42-38/h2-27,40H,1H3
InChIKeyPPRJCORHQSZLHH-UHFFFAOYSA-N
MW566.71 g/mol
LogP9.64
Rot. Bonds2

About 10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene

10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene (PubChem CID 138601064) has the molecular formula C40H30N4 and a molecular weight of 566.71 g/mol. Its IUPAC name is 10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene.

Molecular Properties

Compound Name10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene
PubChem CID138601064
Molecular FormulaC40H30N4
Molecular Weight566.71 g/mol
Exact Mass566.25
IUPAC Name10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene
SMILESCN1C(c2ccccc2)=NC2=NC1c1cccc(c1)-c1cccc(c1)N(c1ccccc1)c1cccc(c1)-c1cccc2c1
InChIInChI=1S/C40H30N4/c1-43-39(28-12-4-2-5-13-28)41-38-33-18-8-14-29(24-33)31-16-10-22-36(26-31)44(35-20-6-3-7-21-35)37-23-11-17-32(27-37)30-15-9-19-34(25-30)40(43)42-38/h2-27,40H,1H3
InChIKeyPPRJCORHQSZLHH-UHFFFAOYSA-N
XLogP9.64
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene with MolForge

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Related Compounds

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CID 163672224
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CID 139551278
1-methyl-2-phenanthren-2-yl-4,6-diphenyl-2H-1,3,5-triazine
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6-[3-[(2S)-1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl]phenyl]-2,3-diphenylthieno[3,2-c]carbazole
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Frequently Asked Questions

What is the IUPAC name of 10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene?
The IUPAC name of 10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene (CID 138601064) is 10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene.
What is the SMILES notation for 10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene?
The canonical SMILES for 10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene is CN1C(c2ccccc2)=NC2=NC1c1cccc(c1)-c1cccc(c1)N(c1ccccc1)c1cccc(c1)-c1cccc2c1.
What is the InChIKey of 10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene?
The InChIKey is PPRJCORHQSZLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4/c1-43-39(28-12-4-2-5-13-28)41-38-33-18-8-14-29(24-33)31-16-10-22-36(26-31)44(35-20-6-3-7-21-35)37-23-11-17-32(27-37)30-15-9-19-34(25-30)40(43)42-38/h2-27,40H,1H3.
What are the key properties of 10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene?
10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene has a molecular weight of 566.71 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene is sourced from PubChem (CID 138601064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).