(19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile

C47H30N6 — CID 11966846

IUPAC(19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile
SMILESN#CC1(C#N)[C@@H]2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)[C@@H]21
InChIInChI=1S/C47H30N6/c48-27-47(28-49)43-44(47)46-42(32-19-11-4-12-20-32)38-26-24-36(52-38)40(30-15-7-2-8-16-30)34-22-21-33(50-34)39(29-13-5-1-6-14-29)35-23-25-37(51-35)41(45(43)53-46)31-17-9-3-10-18-31/h1-26,43-44,51-52H/b39-33-,39-35-,40-34-,40-36-,41-37-,42-38-,45-41-,46-42-/t43-,44+
InChIKeyKEBFARYLHPFZME-DFTRPCDLSA-N
MW678.80 g/mol
LogP11.07
Rot. Bonds4

About (19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile

(19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile (PubChem CID 11966846) has the molecular formula C47H30N6 and a molecular weight of 678.80 g/mol. Its IUPAC name is (19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile.

Molecular Properties

Compound Name(19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile
PubChem CID11966846
Molecular FormulaC47H30N6
Molecular Weight678.80 g/mol
Exact Mass678.25
IUPAC Name(19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile
SMILESN#CC1(C#N)[C@@H]2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)[C@@H]21
InChIInChI=1S/C47H30N6/c48-27-47(28-49)43-44(47)46-42(32-19-11-4-12-20-32)38-26-24-36(52-38)40(30-15-7-2-8-16-30)34-22-21-33(50-34)39(29-13-5-1-6-14-29)35-23-25-37(51-35)41(45(43)53-46)31-17-9-3-10-18-31/h1-26,43-44,51-52H/b39-33-,39-35-,40-34-,40-36-,41-37-,42-38-,45-41-,46-42-/t43-,44+
InChIKeyKEBFARYLHPFZME-DFTRPCDLSA-N
XLogP11.07
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 511.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile?
The IUPAC name of (19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile (CID 11966846) is (19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile.
What is the SMILES notation for (19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile?
The canonical SMILES for (19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile is N#CC1(C#N)[C@@H]2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)[C@@H]21.
What is the InChIKey of (19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile?
The InChIKey is KEBFARYLHPFZME-DFTRPCDLSA-N. The full InChI is InChI=1S/C47H30N6/c48-27-47(28-49)43-44(47)46-42(32-19-11-4-12-20-32)38-26-24-36(52-38)40(30-15-7-2-8-16-30)34-22-21-33(50-34)39(29-13-5-1-6-14-29)35-23-25-37(51-35)41(45(43)53-46)31-17-9-3-10-18-31/h1-26,43-44,51-52H/b39-33-,39-35-,40-34-,40-36-,41-37-,42-38-,45-41-,46-42-/t43-,44+.
What are the key properties of (19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile?
(19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile has a molecular weight of 678.80 g/mol, XLogP of 11.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (19S,21R)-2,7,12,17-tetraphenyl-22,23,24,25-tetrazahexacyclo[16.3.1.13,6.18,11.113,16.019,21]pentacosa-1(22),2,4,6,8(24),9,11,13,15,17-decaene-20,20-dicarbonitrile is sourced from PubChem (CID 11966846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).