CID 174018433

C69H70BN2 — CID 174018433

IUPAC—
SMILESCc1cc2c(cc1Nc1ccc(-c3ccccc3)cc1-c1cc3c(c4c1[B]c1ccc(-c5ccccc5)cc1N4c1cc4c(cc1C)C(C)(C)CCC4(C)C)C(C)(C)c1ccccc1-3)C(C)(C)CCC2(C)C
InChIInChI=1S/C69H70BN2/c1-42-35-53-55(67(7,8)33-31-65(53,3)4)40-59(42)71-58-30-28-46(44-21-15-13-16-22-44)37-49(58)51-39-50-48-25-19-20-26-52(48)69(11,12)62(50)64-63(51)70-57-29-27-47(45-23-17-14-18-24-45)38-61(57)72(64)60-41-56-54(36-43(60)2)66(5,6)32-34-68(56,9)10/h13-30,35-41,71H,31-34H2,1-12H3
InChIKeyPCSXHJGWMQOQFH-UHFFFAOYSA-N
MW938.15 g/mol
LogP17.49
Rot. Bonds6

About CID 174018433

CID 174018433 (PubChem CID 174018433) has the molecular formula C69H70BN2 and a molecular weight of 938.15 g/mol.

Molecular Properties

Compound NameCID 174018433
PubChem CID174018433
Molecular FormulaC69H70BN2
Molecular Weight938.15 g/mol
Exact Mass937.56
IUPAC Name—
SMILESCc1cc2c(cc1Nc1ccc(-c3ccccc3)cc1-c1cc3c(c4c1[B]c1ccc(-c5ccccc5)cc1N4c1cc4c(cc1C)C(C)(C)CCC4(C)C)C(C)(C)c1ccccc1-3)C(C)(C)CCC2(C)C
InChIInChI=1S/C69H70BN2/c1-42-35-53-55(67(7,8)33-31-65(53,3)4)40-59(42)71-58-30-28-46(44-21-15-13-16-22-44)37-49(58)51-39-50-48-25-19-20-26-52(48)69(11,12)62(50)64-63(51)70-57-29-27-47(45-23-17-14-18-24-45)38-61(57)72(64)60-41-56-54(36-43(60)2)66(5,6)32-34-68(56,9)10/h13-30,35-41,71H,31-34H2,1-12H3
InChIKeyPCSXHJGWMQOQFH-UHFFFAOYSA-N
XLogP17.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.15
LogP ≤ 517.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174133044
CID 174014927
CID 174014927
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CID 174018386
CID 174015734
CID 174015734
CID 174017395
CID 174017395
CID 174017613
CID 174017613
CID 174016956
CID 174016956
CID 174018023
CID 174018023
CID 174017495
CID 174017495
CID 174015816
CID 174015816
9,9-dimethyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)fluoren-3-amine
CID 164550717
CID 174014912
CID 174014912

Frequently Asked Questions

What is the IUPAC name of CID 174018433?
The IUPAC name of CID 174018433 (CID 174018433) is not available.
What is the SMILES notation for CID 174018433?
The canonical SMILES for CID 174018433 is Cc1cc2c(cc1Nc1ccc(-c3ccccc3)cc1-c1cc3c(c4c1[B]c1ccc(-c5ccccc5)cc1N4c1cc4c(cc1C)C(C)(C)CCC4(C)C)C(C)(C)c1ccccc1-3)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174018433?
The InChIKey is PCSXHJGWMQOQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H70BN2/c1-42-35-53-55(67(7,8)33-31-65(53,3)4)40-59(42)71-58-30-28-46(44-21-15-13-16-22-44)37-49(58)51-39-50-48-25-19-20-26-52(48)69(11,12)62(50)64-63(51)70-57-29-27-47(45-23-17-14-18-24-45)38-61(57)72(64)60-41-56-54(36-43(60)2)66(5,6)32-34-68(56,9)10/h13-30,35-41,71H,31-34H2,1-12H3.
What are the key properties of CID 174018433?
CID 174018433 has a molecular weight of 938.15 g/mol, XLogP of 17.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018433 is sourced from PubChem (CID 174018433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).