tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate

C49H49N5O2 — CID 90687233

IUPACtert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate
SMILESCc1cc(C)c(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3c(C)cc(C)cc3C)=c3ccc([nH]3)=C(c3ccc(NC(=O)OC(C)(C)C)cc3)c3ccc2[nH]3)c(C)c1
InChIInChI=1S/C49H49N5O2/c1-27-22-29(3)43(30(4)23-27)46-39-16-14-35(50-39)26-36-15-17-40(51-36)47(44-31(5)24-28(2)25-32(44)6)42-21-19-38(54-42)45(37-18-20-41(46)53-37)33-10-12-34(13-11-33)52-48(55)56-49(7,8)9/h10-26,50-51,53-54H,1-9H3,(H,52,55)
InChIKeyWAYRDKDNZDCULB-UHFFFAOYSA-N
MW739.96 g/mol
LogP8.08
Rot. Bonds4

About tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate

tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate (PubChem CID 90687233) has the molecular formula C49H49N5O2 and a molecular weight of 739.96 g/mol. Its IUPAC name is tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate
PubChem CID90687233
Molecular FormulaC49H49N5O2
Molecular Weight739.96 g/mol
Exact Mass739.39
IUPAC Nametert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate
SMILESCc1cc(C)c(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3c(C)cc(C)cc3C)=c3ccc([nH]3)=C(c3ccc(NC(=O)OC(C)(C)C)cc3)c3ccc2[nH]3)c(C)c1
InChIInChI=1S/C49H49N5O2/c1-27-22-29(3)43(30(4)23-27)46-39-16-14-35(50-39)26-36-15-17-40(51-36)47(44-31(5)24-28(2)25-32(44)6)42-21-19-38(54-42)45(37-18-20-41(46)53-37)33-10-12-34(13-11-33)52-48(55)56-49(7,8)9/h10-26,50-51,53-54H,1-9H3,(H,52,55)
InChIKeyWAYRDKDNZDCULB-UHFFFAOYSA-N
XLogP8.08
TPSA101.49 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.96
LogP ≤ 58.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-[4-(6-oxo-1H-pyridin-3-yl)phenyl]carbamate
CID 53218281
tert-butyl N-(3-hydroxy-5-methylphenyl)carbamate
CID 22033548
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
5-[10-(3-hydroxy-4-nitrophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]-2-nitrophenol
CID 54545974
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53224655
tert-butyl N-[4-(3-hydroxy-4-methoxyphenyl)phenyl]carbamate
CID 53221133
CID 164562081
CID 164562081
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate
CID 68784282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate (CID 90687233) is tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate is Cc1cc(C)c(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3c(C)cc(C)cc3C)=c3ccc([nH]3)=C(c3ccc(NC(=O)OC(C)(C)C)cc3)c3ccc2[nH]3)c(C)c1.
What is the InChIKey of tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate?
The InChIKey is WAYRDKDNZDCULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49N5O2/c1-27-22-29(3)43(30(4)23-27)46-39-16-14-35(50-39)26-36-15-17-40(51-36)47(44-31(5)24-28(2)25-32(44)6)42-21-19-38(54-42)45(37-18-20-41(46)53-37)33-10-12-34(13-11-33)52-48(55)56-49(7,8)9/h10-26,50-51,53-54H,1-9H3,(H,52,55).
What are the key properties of tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate?
tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate has a molecular weight of 739.96 g/mol, XLogP of 8.08, 4 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate is sourced from PubChem (CID 90687233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).