2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin

C36H52N4 — CID 102400885

IUPAC2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin
SMILESCc1c2[nH]c(c1C)C(C)(C)c1[nH]c(c(C)c1C)C(C)(C)c1[nH]c(c(C)c1C)C(C)(C)c1[nH]c(c(C)c1C)C2(C)C
InChIInChI=1S/C36H52N4/c1-17-18(2)26-34(11,12)28-21(5)22(6)30(39-28)36(15,16)32-24(8)23(7)31(40-32)35(13,14)29-20(4)19(3)27(38-29)33(9,10)25(17)37-26/h37-40H,1-16H3
InChIKeyQSTZVHQSCRFFPK-UHFFFAOYSA-N
MW540.84 g/mol
LogP9.08
Rot. Bonds

About 2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin

2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin (PubChem CID 102400885) has the molecular formula C36H52N4 and a molecular weight of 540.84 g/mol. Its IUPAC name is 2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin
PubChem CID102400885
Molecular FormulaC36H52N4
Molecular Weight540.84 g/mol
Exact Mass540.42
IUPAC Name2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin
SMILESCc1c2[nH]c(c1C)C(C)(C)c1[nH]c(c(C)c1C)C(C)(C)c1[nH]c(c(C)c1C)C(C)(C)c1[nH]c(c(C)c1C)C2(C)C
InChIInChI=1S/C36H52N4/c1-17-18(2)26-34(11,12)28-21(5)22(6)30(39-28)36(15,16)32-24(8)23(7)31(40-32)35(13,14)29-20(4)19(3)27(38-29)33(9,10)25(17)37-26/h37-40H,1-16H3
InChIKeyQSTZVHQSCRFFPK-UHFFFAOYSA-N
XLogP9.08
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin (CID 102400885) is 2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin is Cc1c2[nH]c(c1C)C(C)(C)c1[nH]c(c(C)c1C)C(C)(C)c1[nH]c(c(C)c1C)C(C)(C)c1[nH]c(c(C)c1C)C2(C)C.
What is the InChIKey of 2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin?
The InChIKey is QSTZVHQSCRFFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4/c1-17-18(2)26-34(11,12)28-21(5)22(6)30(39-28)36(15,16)32-24(8)23(7)31(40-32)35(13,14)29-20(4)19(3)27(38-29)33(9,10)25(17)37-26/h37-40H,1-16H3.
What are the key properties of 2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin?
2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin has a molecular weight of 540.84 g/mol, XLogP of 9.08, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,5,7,8,10,10,12,13,15,15,17,18,20,20-hexadecamethyl-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 102400885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).