CID 169076693

C110H66BN3O2 — CID 169076693

IUPAC—
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6cc(-c8ccccc8)cc(-c8ccccc8)c6)c6cc(-c8ccc9c(c8)c8cccc%10c%11ccccc%11n9c%108)cc3c64)Oc3ccccc3C73c4ccccc4-c4ccccc43)C3(c4ccccc4O5)c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C110H66BN3O2/c1-5-28-67(29-6-1)72-54-73(68-30-7-2-8-31-68)57-77(56-72)112-99-65-105-93(109(91-47-22-25-50-103(91)115-105)87-43-18-13-36-79(87)80-37-14-19-44-88(80)109)63-95(99)111-96-64-94-106(116-104-51-26-23-48-92(104)110(94)89-45-20-15-38-81(89)82-39-16-21-46-90(82)110)66-100(96)113(78-58-74(69-32-9-3-10-33-69)55-75(59-78)70-34-11-4-12-35-70)102-62-76(61-101(112)107(102)111)71-52-53-98-86(60-71)85-42-27-41-84-83-40-17-24-49-97(83)114(98)108(84)85/h1-66H
InChIKeyPEJLGPHXADXXSF-UHFFFAOYSA-N
MW1472.57 g/mol
LogP26.19
Rot. Bonds7

About CID 169076693

CID 169076693 (PubChem CID 169076693) has the molecular formula C110H66BN3O2 and a molecular weight of 1472.57 g/mol.

Molecular Properties

Compound NameCID 169076693
PubChem CID169076693
Molecular FormulaC110H66BN3O2
Molecular Weight1472.57 g/mol
Exact Mass1471.52
IUPAC Name—
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6cc(-c8ccccc8)cc(-c8ccccc8)c6)c6cc(-c8ccc9c(c8)c8cccc%10c%11ccccc%11n9c%108)cc3c64)Oc3ccccc3C73c4ccccc4-c4ccccc43)C3(c4ccccc4O5)c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C110H66BN3O2/c1-5-28-67(29-6-1)72-54-73(68-30-7-2-8-31-68)57-77(56-72)112-99-65-105-93(109(91-47-22-25-50-103(91)115-105)87-43-18-13-36-79(87)80-37-14-19-44-88(80)109)63-95(99)111-96-64-94-106(116-104-51-26-23-48-92(104)110(94)89-45-20-15-38-81(89)82-39-16-21-46-90(82)110)66-100(96)113(78-58-74(69-32-9-3-10-33-69)55-75(59-78)70-34-11-4-12-35-70)102-62-76(61-101(112)107(102)111)71-52-53-98-86(60-71)85-42-27-41-84-83-40-17-24-49-97(83)114(98)108(84)85/h1-66H
InChIKeyPEJLGPHXADXXSF-UHFFFAOYSA-N
XLogP26.19
TPSA29.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001472.57
LogP ≤ 526.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

24-carbazol-9-yl-15,21-bis(3,5-diphenylphenyl)-18-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene-5,9'-xanthene]
CID 169076623
16,22-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,5,33,33-tetramethyl-19-spiro[fluorene-9,9'-xanthene]-2'-yl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
CID 172518417
12,18-bis(3,5-diphenylphenyl)-15-(9,9'-spirobi[fluorene]-3-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene
CID 170670525
11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 171599967
17-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-tert-butylphenyl)-11-dibenzofuran-2-yl-8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 168725863
5-[3-(9-phenylcarbazol-3-yl)phenyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]
CID 118880607
19-(9,9-dimethylxanthen-3-yl)-16,22-bis(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-12,26-dioxa-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
CID 172518576
9,9'-diphenyl-23,23'-spirobi[19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7(12),8,10,14(33),15,17,20,22(30),24,26,28,31-pentadecaene]
CID 165164525
16-(2,4-diphenylphenyl)-22-(2,6-diphenylphenyl)-12,12-dimethyl-26-phenyl-19-spiro[fluorene-9,9'-xanthene]-3'-yl-5-oxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
CID 172518595
9-phenyl-3-spiro[fluorene-9,9'-xanthene]-2-ylcarbazole
CID 177298584
9-phenyl-3-[7'-(9-phenylcarbazol-3-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]carbazole
CID 167178048
3-phenyl-12-[4-(3-phenylcarbazol-9-yl)phenyl]spiro[indeno[1,2-a]carbazole-7,9'-xanthene]
CID 118614731

Frequently Asked Questions

What is the IUPAC name of CID 169076693?
The IUPAC name of CID 169076693 (CID 169076693) is not available.
What is the SMILES notation for CID 169076693?
The canonical SMILES for CID 169076693 is c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6cc(-c8ccccc8)cc(-c8ccccc8)c6)c6cc(-c8ccc9c(c8)c8cccc%10c%11ccccc%11n9c%108)cc3c64)Oc3ccccc3C73c4ccccc4-c4ccccc43)C3(c4ccccc4O5)c4ccccc4-c4ccccc43)c2)cc1.
What is the InChIKey of CID 169076693?
The InChIKey is PEJLGPHXADXXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H66BN3O2/c1-5-28-67(29-6-1)72-54-73(68-30-7-2-8-31-68)57-77(56-72)112-99-65-105-93(109(91-47-22-25-50-103(91)115-105)87-43-18-13-36-79(87)80-37-14-19-44-88(80)109)63-95(99)111-96-64-94-106(116-104-51-26-23-48-92(104)110(94)89-45-20-15-38-81(89)82-39-16-21-46-90(82)110)66-100(96)113(78-58-74(69-32-9-3-10-33-69)55-75(59-78)70-34-11-4-12-35-70)102-62-76(61-101(112)107(102)111)71-52-53-98-86(60-71)85-42-27-41-84-83-40-17-24-49-97(83)114(98)108(84)85/h1-66H.
What are the key properties of CID 169076693?
CID 169076693 has a molecular weight of 1472.57 g/mol, XLogP of 26.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169076693 is sourced from PubChem (CID 169076693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).