2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol

C52H39N5O2 — CID 164796516

IUPAC2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol
SMILESCC(C)(C)Cc1nc2cc(-c3ccc(-n4c5ccc(-c6ccccc6)nc5c5c6c7nc(-c8ccccc8O)ccc7n(-c7ccccc7)c6ccc54)cc3)ccc2o1
InChIInChI=1S/C52H39N5O2/c1-52(2,3)31-47-53-40-30-34(20-29-46(40)59-47)32-18-21-36(22-19-32)57-42-28-27-41-49(48(42)50-43(57)25-23-38(54-50)33-12-6-4-7-13-33)51-44(56(41)35-14-8-5-9-15-35)26-24-39(55-51)37-16-10-11-17-45(37)58/h4-30,58H,31H2,1-3H3
InChIKeyPCBXUJNQZHEXTA-UHFFFAOYSA-N
MW765.92 g/mol
LogP13.11
Rot. Bonds6

About 2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol

2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol (PubChem CID 164796516) has the molecular formula C52H39N5O2 and a molecular weight of 765.92 g/mol. Its IUPAC name is 2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol.

Molecular Properties

Compound Name2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol
PubChem CID164796516
Molecular FormulaC52H39N5O2
Molecular Weight765.92 g/mol
Exact Mass765.31
IUPAC Name2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol
SMILESCC(C)(C)Cc1nc2cc(-c3ccc(-n4c5ccc(-c6ccccc6)nc5c5c6c7nc(-c8ccccc8O)ccc7n(-c7ccccc7)c6ccc54)cc3)ccc2o1
InChIInChI=1S/C52H39N5O2/c1-52(2,3)31-47-53-40-30-34(20-29-46(40)59-47)32-18-21-36(22-19-32)57-42-28-27-41-49(48(42)50-43(57)25-23-38(54-50)33-12-6-4-7-13-33)51-44(56(41)35-14-8-5-9-15-35)26-24-39(55-51)37-16-10-11-17-45(37)58/h4-30,58H,31H2,1-3H3
InChIKeyPCBXUJNQZHEXTA-UHFFFAOYSA-N
XLogP13.11
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.92
LogP ≤ 513.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol with MolForge

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Related Compounds

2-(9,14-diphenyl-18-pyridin-2-yl-4,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)phenol
CID 164796460
5-phenyl-2-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 91675035
2-(5-phenyl-1,3-benzoxazol-2-yl)acetic acid
CID 23468057
5-(4-phenylphenyl)-2-[9-(3-phenylphenyl)carbazol-3-yl]pyrido[3,2-b]indole
CID 146187435
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-b]pyridine
CID 118507989
5-(4,6-diphenylpyrimidin-2-yl)-3-[8-[5-(4,6-diphenylpyrimidin-2-yl)-9-phenylcarbazol-3-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 129292169
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242
3-(9-phenylcarbazol-3-yl)-9-(4-quinolin-2-ylphenyl)carbazole
CID 118067290
4-[3-[6-[3-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-4-yl]phenyl]-8-phenyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 129265354
2-phenyl-5-[4-(9-phenylcarbazol-2-yl)phenyl]-1,3-benzoxazole
CID 126702335
3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]-9-phenylcarbazole;4-[9-(2,6-diphenyl-4-pyridinyl)carbazol-4-yl]-9-phenylcarbazole
CID 158283831
3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-6,9-diphenylcarbazole
CID 58943233

Frequently Asked Questions

What is the IUPAC name of 2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol?
The IUPAC name of 2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol (CID 164796516) is 2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol.
What is the SMILES notation for 2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol?
The canonical SMILES for 2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol is CC(C)(C)Cc1nc2cc(-c3ccc(-n4c5ccc(-c6ccccc6)nc5c5c6c7nc(-c8ccccc8O)ccc7n(-c7ccccc7)c6ccc54)cc3)ccc2o1.
What is the InChIKey of 2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol?
The InChIKey is PCBXUJNQZHEXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N5O2/c1-52(2,3)31-47-53-40-30-34(20-29-46(40)59-47)32-18-21-36(22-19-32)57-42-28-27-41-49(48(42)50-43(57)25-23-38(54-50)33-12-6-4-7-13-33)51-44(56(41)35-14-8-5-9-15-35)26-24-39(55-51)37-16-10-11-17-45(37)58/h4-30,58H,31H2,1-3H3.
What are the key properties of 2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol?
2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol has a molecular weight of 765.92 g/mol, XLogP of 13.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-[4-[2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-yl]phenyl]-9,18-diphenyl-4,9,14,19-tetrazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]phenol is sourced from PubChem (CID 164796516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).