CID 161026691

C33H38BN2 — CID 161026691

IUPAC—
SMILESCC(C)(C)Cc1ccc2c(c1)c1ccccc1c1nc3cc4c(cc3n21)C(C)(C)C(C)(C)C4(C)C.[B]
InChIInChI=1S/C33H38N2.B/c1-30(2,3)19-20-14-15-27-23(16-20)21-12-10-11-13-22(21)29-34-26-17-24-25(18-28(26)35(27)29)32(6,7)33(8,9)31(24,4)5;/h10-18H,19H2,1-9H3;
InChIKeyPMEJJUOPNPBEIN-UHFFFAOYSA-N
MW473.49 g/mol
LogP8.60
Rot. Bonds1

About CID 161026691

CID 161026691 (PubChem CID 161026691) has the molecular formula C33H38BN2 and a molecular weight of 473.49 g/mol.

Molecular Properties

Compound NameCID 161026691
PubChem CID161026691
Molecular FormulaC33H38BN2
Molecular Weight473.49 g/mol
Exact Mass473.31
IUPAC Name—
SMILESCC(C)(C)Cc1ccc2c(c1)c1ccccc1c1nc3cc4c(cc3n21)C(C)(C)C(C)(C)C4(C)C.[B]
InChIInChI=1S/C33H38N2.B/c1-30(2,3)19-20-14-15-27-23(16-20)21-12-10-11-13-22(21)29-34-26-17-24-25(18-28(26)35(27)29)32(6,7)33(8,9)31(24,4)5;/h10-18H,19H2,1-9H3;
InChIKeyPMEJJUOPNPBEIN-UHFFFAOYSA-N
XLogP8.60
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene
CID 58162571
3,7-bis(2,2-dimethylpropyl)imidazo[1,2-f]phenanthridine
CID 58163115
3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58162639
5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 163422721
7-(2,2-dimethylpropyl)-3-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[1,2-f]phenanthridine;ethane;propane
CID 144979771
4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 135247173
10-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58281870
11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 146426414
14-ethyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122533720
10-naphthalen-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038272
18-naphthalen-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 58038042
12,18-dimethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 143996049

Frequently Asked Questions

What is the IUPAC name of CID 161026691?
The IUPAC name of CID 161026691 (CID 161026691) is not available.
What is the SMILES notation for CID 161026691?
The canonical SMILES for CID 161026691 is CC(C)(C)Cc1ccc2c(c1)c1ccccc1c1nc3cc4c(cc3n21)C(C)(C)C(C)(C)C4(C)C.[B].
What is the InChIKey of CID 161026691?
The InChIKey is PMEJJUOPNPBEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2.B/c1-30(2,3)19-20-14-15-27-23(16-20)21-12-10-11-13-22(21)29-34-26-17-24-25(18-28(26)35(27)29)32(6,7)33(8,9)31(24,4)5;/h10-18H,19H2,1-9H3;.
What are the key properties of CID 161026691?
CID 161026691 has a molecular weight of 473.49 g/mol, XLogP of 8.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161026691 is sourced from PubChem (CID 161026691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).