6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene

C45H30N4 — CID 136819212

IUPAC6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene
SMILESCc1ccc2c(c1)C1=Cc3nc1c-2c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c2ccccc2)c2ccc([nH]2)c3-c2ccccc2)C=C1
InChIInChI=1S/C45H30N4/c1-27-17-18-31-32(25-27)33-26-40-43(30-15-9-4-10-16-30)38-22-21-36(47-38)41(28-11-5-2-6-12-28)34-19-20-35(46-34)42(29-13-7-3-8-14-29)37-23-24-39(48-37)44(31)45(33)49-40/h2-26,47-48H,1H3/b41-34-,41-36-,42-35-,42-37-,43-38-,43-40-,44-39-
InChIKeyXMENYFPNOFGWBM-PEENIAGPSA-N
MW626.76 g/mol
LogP11.36
Rot. Bonds3

About 6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene

6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene (PubChem CID 136819212) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene.

Molecular Properties

Compound Name6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene
PubChem CID136819212
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC Name6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene
SMILESCc1ccc2c(c1)C1=Cc3nc1c-2c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c2ccccc2)c2ccc([nH]2)c3-c2ccccc2)C=C1
InChIInChI=1S/C45H30N4/c1-27-17-18-31-32(25-27)33-26-40-43(30-15-9-4-10-16-30)38-22-21-36(47-38)41(28-11-5-2-6-12-28)34-19-20-35(46-34)42(29-13-7-3-8-14-29)37-23-24-39(48-37)44(31)45(33)49-40/h2-26,47-48H,1H3/b41-34-,41-36-,42-35-,42-37-,43-38-,43-40-,44-39-
InChIKeyXMENYFPNOFGWBM-PEENIAGPSA-N
XLogP11.36
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene with MolForge

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Related Compounds

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5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
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copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
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CID 101445463
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
5,8,10,12,13,15,20,23-octakis-phenyl-21H-porphyrin;platinum
CID 87789482
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
5,10,15,20-tetrakis(4-methylphenyl)-23,24-dihydroporphyrin-2-amine
CID 135855105
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Frequently Asked Questions

What is the IUPAC name of 6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene?
The IUPAC name of 6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene (CID 136819212) is 6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene.
What is the SMILES notation for 6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene?
The canonical SMILES for 6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene is Cc1ccc2c(c1)C1=Cc3nc1c-2c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c2ccccc2)c2ccc([nH]2)c3-c2ccccc2)C=C1.
What is the InChIKey of 6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene?
The InChIKey is XMENYFPNOFGWBM-PEENIAGPSA-N. The full InChI is InChI=1S/C45H30N4/c1-27-17-18-31-32(25-27)33-26-40-43(30-15-9-4-10-16-30)38-22-21-36(47-38)41(28-11-5-2-6-12-28)34-19-20-35(46-34)42(29-13-7-3-8-14-29)37-23-24-39(48-37)44(31)45(33)49-40/h2-26,47-48H,1H3/b41-34-,41-36-,42-35-,42-37-,43-38-,43-40-,44-39-.
What are the key properties of 6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene?
6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene has a molecular weight of 626.76 g/mol, XLogP of 11.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-13,18,23-triphenyl-11,27,28,29-tetrazaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-1,3(8),4,6,9(30),10,12,14,16,18,20,22(28),23,25-tetradecaene is sourced from PubChem (CID 136819212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).