(1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine

C36H39N5 — CID 102092003

IUPAC(1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine
SMILESCC1=C(C)/C2=C(\c3ccccc3)c3[nH]c(c(C)c3C)/C=c3\[nH]/c(c(C)c3C)=C3\N=C(C(C)=C3C)/C(=C\N(C)C)C1=N2
InChIInChI=1S/C36H39N5/c1-18-20(3)33-30(26-14-12-11-13-15-26)34-24(7)22(5)31(39-34)27(17-41(9)10)32-23(6)25(8)36(40-32)35-21(4)19(2)29(38-35)16-28(18)37-33/h11-17,37-38H,1-10H3/b27-17-,29-16-,34-30-,36-35-
InChIKeyYYWDWIDMNBOCBZ-YZNQULBDSA-N
MW541.74 g/mol
LogP6.31
Rot. Bonds2

About (1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine

(1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine (PubChem CID 102092003) has the molecular formula C36H39N5 and a molecular weight of 541.74 g/mol. Its IUPAC name is (1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine.

Molecular Properties

Compound Name(1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine
PubChem CID102092003
Molecular FormulaC36H39N5
Molecular Weight541.74 g/mol
Exact Mass541.32
IUPAC Name(1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine
SMILESCC1=C(C)/C2=C(\c3ccccc3)c3[nH]c(c(C)c3C)/C=c3\[nH]/c(c(C)c3C)=C3\N=C(C(C)=C3C)/C(=C\N(C)C)C1=N2
InChIInChI=1S/C36H39N5/c1-18-20(3)33-30(26-14-12-11-13-15-26)34-24(7)22(5)31(39-34)27(17-41(9)10)32-23(6)25(8)36(40-32)35-21(4)19(2)29(38-35)16-28(18)37-33/h11-17,37-38H,1-10H3/b27-17-,29-16-,34-30-,36-35-
InChIKeyYYWDWIDMNBOCBZ-YZNQULBDSA-N
XLogP6.31
TPSA59.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine?
The IUPAC name of (1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine (CID 102092003) is (1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine.
What is the SMILES notation for (1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine?
The canonical SMILES for (1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine is CC1=C(C)/C2=C(\c3ccccc3)c3[nH]c(c(C)c3C)/C=c3\[nH]/c(c(C)c3C)=C3\N=C(C(C)=C3C)/C(=C\N(C)C)C1=N2.
What is the InChIKey of (1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine?
The InChIKey is YYWDWIDMNBOCBZ-YZNQULBDSA-N. The full InChI is InChI=1S/C36H39N5/c1-18-20(3)33-30(26-14-12-11-13-15-26)34-24(7)22(5)31(39-34)27(17-41(9)10)32-23(6)25(8)36(40-32)35-21(4)19(2)29(38-35)16-28(18)37-33/h11-17,37-38H,1-10H3/b27-17-,29-16-,34-30-,36-35-.
What are the key properties of (1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine?
(1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine has a molecular weight of 541.74 g/mol, XLogP of 6.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octamethyl-10-phenyl-23,24-dihydrocorrin-5-ylidene)methanamine is sourced from PubChem (CID 102092003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).