(2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine

C68H62N8 — CID 163821229

IUPAC(2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine
SMILESCc1cc(C)c(/C2=c3\cc/c([nH]3)=C(\c3ccc(C(c4ccc[nH]4)C4C=CC=N4)cc3)C3=N/C(=C(c4c(C)cc(C)cc4C)\C=C\C=C(N)/C(c4ccc(C(c5ccc[nH]5)C5C=CC=N5)cc4)=C4/C=CC2N4)C=C3)c(C)c1
InChIInChI=1S/C68H62N8/c1-40-36-42(3)62(43(4)37-40)50-12-7-13-51(69)64(46-18-20-47(21-19-46)65(53-14-8-32-70-53)54-15-9-33-71-54)57-28-30-60(75-57)68(63-44(5)38-41(2)39-45(63)6)61-31-29-59(76-61)67(58-27-26-52(50)74-58)49-24-22-48(23-25-49)66(55-16-10-34-72-55)56-17-11-35-73-56/h7-39,53,55,60,65-66,71,73,75-76H,69H2,1-6H3/b12-7+,51-13?,52-50+,64-57-,67-59-,68-61+
InChIKeyNVOJYWBBZLOMJW-QRTKIVDNSA-N
MW991.30 g/mol
LogP11.98
Rot. Bonds10

About (2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine

(2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine (PubChem CID 163821229) has the molecular formula C68H62N8 and a molecular weight of 991.30 g/mol. Its IUPAC name is (2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine.

Molecular Properties

Compound Name(2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine
PubChem CID163821229
Molecular FormulaC68H62N8
Molecular Weight991.30 g/mol
Exact Mass990.51
IUPAC Name(2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine
SMILESCc1cc(C)c(/C2=c3\cc/c([nH]3)=C(\c3ccc(C(c4ccc[nH]4)C4C=CC=N4)cc3)C3=N/C(=C(c4c(C)cc(C)cc4C)\C=C\C=C(N)/C(c4ccc(C(c5ccc[nH]5)C5C=CC=N5)cc4)=C4/C=CC2N4)C=C3)c(C)c1
InChIInChI=1S/C68H62N8/c1-40-36-42(3)62(43(4)37-40)50-12-7-13-51(69)64(46-18-20-47(21-19-46)65(53-14-8-32-70-53)54-15-9-33-71-54)57-28-30-60(75-57)68(63-44(5)38-41(2)39-45(63)6)61-31-29-59(76-61)67(58-27-26-52(50)74-58)49-24-22-48(23-25-49)66(55-16-10-34-72-55)56-17-11-35-73-56/h7-39,53,55,60,65-66,71,73,75-76H,69H2,1-6H3/b12-7+,51-13?,52-50+,64-57-,67-59-,68-61+
InChIKeyNVOJYWBBZLOMJW-QRTKIVDNSA-N
XLogP11.98
TPSA122.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.30
LogP ≤ 511.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine?
The IUPAC name of (2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine (CID 163821229) is (2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine.
What is the SMILES notation for (2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine?
The canonical SMILES for (2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine is Cc1cc(C)c(/C2=c3\cc/c([nH]3)=C(\c3ccc(C(c4ccc[nH]4)C4C=CC=N4)cc3)C3=N/C(=C(c4c(C)cc(C)cc4C)\C=C\C=C(N)/C(c4ccc(C(c5ccc[nH]5)C5C=CC=N5)cc4)=C4/C=CC2N4)C=C3)c(C)c1.
What is the InChIKey of (2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine?
The InChIKey is NVOJYWBBZLOMJW-QRTKIVDNSA-N. The full InChI is InChI=1S/C68H62N8/c1-40-36-42(3)62(43(4)37-40)50-12-7-13-51(69)64(46-18-20-47(21-19-46)65(53-14-8-32-70-53)54-15-9-33-71-54)57-28-30-60(75-57)68(63-44(5)38-41(2)39-45(63)6)61-31-29-59(76-61)67(58-27-26-52(50)74-58)49-24-22-48(23-25-49)66(55-16-10-34-72-55)56-17-11-35-73-56/h7-39,53,55,60,65-66,71,73,75-76H,69H2,1-6H3/b12-7+,51-13?,52-50+,64-57-,67-59-,68-61+.
What are the key properties of (2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine?
(2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine has a molecular weight of 991.30 g/mol, XLogP of 11.98, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,11Z,15E,17E)-2,12-bis[4-[1H-pyrrol-2-yl(2H-pyrrol-2-yl)methyl]phenyl]-7,17-bis(2,4,6-trimethylphenyl)-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1(21),2,4,6,9,11,13,15,17,19-decaen-13-amine is sourced from PubChem (CID 163821229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).