5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

About 5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol

5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (PubChem CID 136693847) has the molecular formula C50H52N4O6 and a molecular weight of 804.99 g/mol. Its IUPAC name is 5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.

Molecular Properties

Compound Name	5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
PubChem CID	136693847
Molecular Formula	C50H52N4O6
Molecular Weight	804.99 g/mol
Exact Mass	804.39
IUPAC Name	5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
SMILES	COc1ccc(/N=N/c2cc3c(O)c(c2)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(/N=N/c4ccc(OC)cc4)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1
InChI	InChI=1S/C50H52N4O6/c1-49(2,3)37-21-29-17-33-25-41(53-51-39-9-13-43(59-7)14-10-39)27-35(47(33)57)19-31-23-38(50(4,5)6)24-32(46(31)56)20-36-28-42(54-52-40-11-15-44(60-8)16-12-40)26-34(48(36)58)18-30(22-37)45(29)55/h9-16,21-28,55-58H,17-20H2,1-8H3/b53-51+,54-52+
InChIKey	HKIOAXXLTACELY-NQOGYPPHSA-N
XLogP	12.63
TPSA	148.82 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.99
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?

The IUPAC name of 5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol (CID 136693847) is 5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol.

What is the SMILES notation for 5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?

The canonical SMILES for 5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is COc1ccc(/N=N/c2cc3c(O)c(c2)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(/N=N/c4ccc(OC)cc4)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1.

What is the InChIKey of 5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?

The InChIKey is HKIOAXXLTACELY-NQOGYPPHSA-N. The full InChI is InChI=1S/C50H52N4O6/c1-49(2,3)37-21-29-17-33-25-41(53-51-39-9-13-43(59-7)14-10-39)27-35(47(33)57)19-31-23-38(50(4,5)6)24-32(46(31)56)20-36-28-42(54-52-40-11-15-44(60-8)16-12-40)26-34(48(36)58)18-30(22-37)45(29)55/h9-16,21-28,55-58H,17-20H2,1-8H3/b53-51+,54-52+.

What are the key properties of 5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol?

5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol has a molecular weight of 804.99 g/mol, XLogP of 12.63, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol is sourced from PubChem (CID 136693847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).