5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine

C94H72B2N4 — CID 169288066

IUPAC5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine
SMILESCc1cc(N(c2ccccc2)c2ccccc2)cc(C)c1B1c2c(C)cc(N(c3ccccc3)c3ccccc3)cc2-c2ccc3cc4c5c(ccc6cc1c2c3c65)-c1cc(N(c2ccccc2)c2ccccc2)cc(C)c1B4c1c(C)cc(N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C94H72B2N4/c1-61-51-77(97(69-31-15-7-16-32-69)70-33-17-8-18-34-70)52-62(2)91(61)95-85-57-67-47-50-82-84-60-80(100(75-43-27-13-28-44-75)76-45-29-14-30-46-76)56-66(6)94(84)96(92-63(3)53-78(54-64(92)4)98(71-35-19-9-20-36-71)72-37-21-10-22-38-72)86-58-68-48-49-81(89(85)87(68)88(67)90(82)86)83-59-79(55-65(5)93(83)95)99(73-39-23-11-24-40-73)74-41-25-12-26-42-74/h7-60H,1-6H3
InChIKeyQQLPBYOJJQZEMT-UHFFFAOYSA-N
MW1279.26 g/mol
LogP21.31
Rot. Bonds14

About 5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine

5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine (PubChem CID 169288066) has the molecular formula C94H72B2N4 and a molecular weight of 1279.26 g/mol. Its IUPAC name is 5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine.

Molecular Properties

Compound Name5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine
PubChem CID169288066
Molecular FormulaC94H72B2N4
Molecular Weight1279.26 g/mol
Exact Mass1278.59
IUPAC Name5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine
SMILESCc1cc(N(c2ccccc2)c2ccccc2)cc(C)c1B1c2c(C)cc(N(c3ccccc3)c3ccccc3)cc2-c2ccc3cc4c5c(ccc6cc1c2c3c65)-c1cc(N(c2ccccc2)c2ccccc2)cc(C)c1B4c1c(C)cc(N(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C94H72B2N4/c1-61-51-77(97(69-31-15-7-16-32-69)70-33-17-8-18-34-70)52-62(2)91(61)95-85-57-67-47-50-82-84-60-80(100(75-43-27-13-28-44-75)76-45-29-14-30-46-76)56-66(6)94(84)96(92-63(3)53-78(54-64(92)4)98(71-35-19-9-20-36-71)72-37-21-10-22-38-72)86-58-68-48-49-81(89(85)87(68)88(67)90(82)86)83-59-79(55-65(5)93(83)95)99(73-39-23-11-24-40-73)74-41-25-12-26-42-74/h7-60H,1-6H3
InChIKeyQQLPBYOJJQZEMT-UHFFFAOYSA-N
XLogP21.31
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.26
LogP ≤ 521.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine with MolForge

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Related Compounds

5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine
CID 170683802
14,19,27,37-tetramethyl-9-N,9-N,32-N,32-N-tetraphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,32-diamine
CID 174153328
4,6-dimethyl-8-(2,4,6-trimethylphenyl)-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288148
4-methyl-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenylnaphthalene-2,6-diamine
CID 71210599
12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525829
N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine
CID 176825872
CID 174072205
CID 174072205
2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine
CID 59260457
ethane;tris(4-methyl-N,N-diphenylaniline)
CID 159159918
2-methyl-4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 91550926
3-N-(4-methylphenyl)-3-N-[4-(4-methyl-N-[3-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 59866528
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242

Frequently Asked Questions

What is the IUPAC name of 5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine?
The IUPAC name of 5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine (CID 169288066) is 5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine.
What is the SMILES notation for 5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine?
The canonical SMILES for 5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine is Cc1cc(N(c2ccccc2)c2ccccc2)cc(C)c1B1c2c(C)cc(N(c3ccccc3)c3ccccc3)cc2-c2ccc3cc4c5c(ccc6cc1c2c3c65)-c1cc(N(c2ccccc2)c2ccccc2)cc(C)c1B4c1c(C)cc(N(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of 5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine?
The InChIKey is QQLPBYOJJQZEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H72B2N4/c1-61-51-77(97(69-31-15-7-16-32-69)70-33-17-8-18-34-70)52-62(2)91(61)95-85-57-67-47-50-82-84-60-80(100(75-43-27-13-28-44-75)76-45-29-14-30-46-76)56-66(6)94(84)96(92-63(3)53-78(54-64(92)4)98(71-35-19-9-20-36-71)72-37-21-10-22-38-72)86-58-68-48-49-81(89(85)87(68)88(67)90(82)86)83-59-79(55-65(5)93(83)95)99(73-39-23-11-24-40-73)74-41-25-12-26-42-74/h7-60H,1-6H3.
What are the key properties of 5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine?
5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine has a molecular weight of 1279.26 g/mol, XLogP of 21.31, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]-7,20-dimethyl-9-N,9-N,22-N,22-N-tetraphenyl-5,18-diboraoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4(30),6(11),7,9,13,16,19(24),20,22,25(29),26-tetradecaene-9,22-diamine is sourced from PubChem (CID 169288066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).