12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C97H95N3O2 — CID 163655001

IUPAC12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C97H95N3O2/c1-91(2,3)60-31-33-66(34-32-60)97(67-45-56-80-76(57-67)73-25-19-22-28-79(73)100(80)72-54-43-65(44-55-72)96(16,17)18)77-59-82(99(70-50-39-63(40-51-70)94(10,11)12)71-52-41-64(42-53-71)95(13,14)15)89-86(75-27-21-24-30-84(75)101-89)87(77)88-78(97)58-81(85-74-26-20-23-29-83(74)102-90(85)88)98(68-46-35-61(36-47-68)92(4,5)6)69-48-37-62(38-49-69)93(7,8)9/h19-59H,1-18H3
InChIKeyQQCIBKJRVJMRMS-UHFFFAOYSA-N
MW1334.85 g/mol
LogP27.67
Rot. Bonds9

About 12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 163655001) has the molecular formula C97H95N3O2 and a molecular weight of 1334.85 g/mol. Its IUPAC name is 12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

Compound Name12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
PubChem CID163655001
Molecular FormulaC97H95N3O2
Molecular Weight1334.85 g/mol
Exact Mass1333.74
IUPAC Name12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C97H95N3O2/c1-91(2,3)60-31-33-66(34-32-60)97(67-45-56-80-76(57-67)73-25-19-22-28-79(73)100(80)72-54-43-65(44-55-72)96(16,17)18)77-59-82(99(70-50-39-63(40-51-70)94(10,11)12)71-52-41-64(42-53-71)95(13,14)15)89-86(75-27-21-24-30-84(75)101-89)87(77)88-78(97)58-81(85-74-26-20-23-29-83(74)102-90(85)88)98(68-46-35-61(36-47-68)92(4,5)6)69-48-37-62(38-49-69)93(7,8)9/h19-59H,1-18H3
InChIKeyQQCIBKJRVJMRMS-UHFFFAOYSA-N
XLogP27.67
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001334.85
LogP ≤ 527.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The IUPAC name of 12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 163655001) is 12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.
What is the SMILES notation for 12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The canonical SMILES for 12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
The InChIKey is QQCIBKJRVJMRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H95N3O2/c1-91(2,3)60-31-33-66(34-32-60)97(67-45-56-80-76(57-67)73-25-19-22-28-79(73)100(80)72-54-43-65(44-55-72)96(16,17)18)77-59-82(99(70-50-39-63(40-51-70)94(10,11)12)71-52-41-64(42-53-71)95(13,14)15)89-86(75-27-21-24-30-84(75)101-89)87(77)88-78(97)58-81(85-74-26-20-23-29-83(74)102-90(85)88)98(68-46-35-61(36-47-68)92(4,5)6)69-48-37-62(38-49-69)93(7,8)9/h19-59H,1-18H3.
What are the key properties of 12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?
12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 1334.85 g/mol, XLogP of 27.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-15-[9-(4-tert-butylphenyl)carbazol-3-yl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 163655001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).