(3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol

C54H38F12N4O2 — CID 134834394

IUPAC(3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol
SMILESO[C@@H]1CCn2c3c(C(F)(F)F)c(C(F)(F)F)c2C1(c1ccccc1)c1ccc([nH]1)C1(c2ccccc2)c2c(C(F)(F)F)c(C(F)(F)F)c(n2CC[C@@H]1O)/C(c1ccccc1)=c1/cc/c([nH]1)=C/3c1ccccc1
InChIInChI=1S/C54H38F12N4O2/c55-51(56,57)41-43(53(61,62)63)47-49(31-17-9-3-10-18-31)35-23-24-36(68-35)50(32-19-11-4-12-20-32)38(72)26-28-70-46(42(52(58,59)60)44(48(50)70)54(64,65)66)40(30-15-7-2-8-16-30)34-22-21-33(67-34)39(29-13-5-1-6-14-29)45(41)69(47)27-25-37(49)71/h1-24,37-38,67-68,71-72H,25-28H2/b39-33-,40-34-/t37-,38+,49?,50?
InChIKeyKAYUBNUJTUBVAE-DOMBHOPUSA-N
MW1002.90 g/mol
LogP11.03
Rot. Bonds4

About (3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol

(3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol (PubChem CID 134834394) has the molecular formula C54H38F12N4O2 and a molecular weight of 1002.90 g/mol. Its IUPAC name is (3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol.

Molecular Properties

Compound Name(3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol
PubChem CID134834394
Molecular FormulaC54H38F12N4O2
Molecular Weight1002.90 g/mol
Exact Mass1002.28
IUPAC Name(3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol
SMILESO[C@@H]1CCn2c3c(C(F)(F)F)c(C(F)(F)F)c2C1(c1ccccc1)c1ccc([nH]1)C1(c2ccccc2)c2c(C(F)(F)F)c(C(F)(F)F)c(n2CC[C@@H]1O)/C(c1ccccc1)=c1/cc/c([nH]1)=C/3c1ccccc1
InChIInChI=1S/C54H38F12N4O2/c55-51(56,57)41-43(53(61,62)63)47-49(31-17-9-3-10-18-31)35-23-24-36(68-35)50(32-19-11-4-12-20-32)38(72)26-28-70-46(42(52(58,59)60)44(48(50)70)54(64,65)66)40(30-15-7-2-8-16-30)34-22-21-33(67-34)39(29-13-5-1-6-14-29)45(41)69(47)27-25-37(49)71/h1-24,37-38,67-68,71-72H,25-28H2/b39-33-,40-34-/t37-,38+,49?,50?
InChIKeyKAYUBNUJTUBVAE-DOMBHOPUSA-N
XLogP11.03
TPSA81.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.90
LogP ≤ 511.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol with MolForge

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Related Compounds

3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol
CID 102296631
2,11,16,25-Tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol
CID 177490290

Frequently Asked Questions

What is the IUPAC name of (3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol?
The IUPAC name of (3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol (CID 134834394) is (3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol.
What is the SMILES notation for (3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol?
The canonical SMILES for (3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol is O[C@@H]1CCn2c3c(C(F)(F)F)c(C(F)(F)F)c2C1(c1ccccc1)c1ccc([nH]1)C1(c2ccccc2)c2c(C(F)(F)F)c(C(F)(F)F)c(n2CC[C@@H]1O)/C(c1ccccc1)=c1/cc/c([nH]1)=C/3c1ccccc1.
What is the InChIKey of (3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol?
The InChIKey is KAYUBNUJTUBVAE-DOMBHOPUSA-N. The full InChI is InChI=1S/C54H38F12N4O2/c55-51(56,57)41-43(53(61,62)63)47-49(31-17-9-3-10-18-31)35-23-24-36(68-35)50(32-19-11-4-12-20-32)38(72)26-28-70-46(42(52(58,59)60)44(48(50)70)54(64,65)66)40(30-15-7-2-8-16-30)34-22-21-33(67-34)39(29-13-5-1-6-14-29)45(41)69(47)27-25-37(49)71/h1-24,37-38,67-68,71-72H,25-28H2/b39-33-,40-34-/t37-,38+,49?,50?.
What are the key properties of (3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol?
(3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol has a molecular weight of 1002.90 g/mol, XLogP of 11.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11Z,15Z,24R)-2,11,16,25-tetraphenyl-8,9,18,19-tetrakis(trifluoromethyl)-6,21,29,30-tetrazaheptacyclo[24.2.1.112,15.02,7.06,10.017,21.020,25]triaconta-1(28),7,9,11,13,15,17,19,26-nonaene-3,24-diol is sourced from PubChem (CID 134834394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).