1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine

C55H45N — CID 126712520

IUPAC1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine
SMILESC1=CC2=CCC(N3c4ccccc4CCCC3C3=CC4=C(CC3)c3ccccc3C43C4=C(CCC=C4)c4c3cc3c5c(cccc45)-c4ccccc4-3)CC2C=C1
InChIInChI=1S/C55H45N/c1-2-15-36-31-38(29-27-34(36)13-1)56-51-25-10-3-14-35(51)16-11-26-52(56)37-28-30-42-41-19-6-8-23-47(41)55(49(42)32-37)48-24-9-7-20-44(48)54-45-22-12-21-43-39-17-4-5-18-40(39)46(53(43)45)33-50(54)55/h1-6,8-10,12-15,17-19,21-25,27,32-33,36,38,52H,7,11,16,20,26,28-31H2
InChIKeyDOJVBGVJAPCWSE-UHFFFAOYSA-N
MW719.97 g/mol
LogP13.42
Rot. Bonds2

About 1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine

1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 126712520) has the molecular formula C55H45N and a molecular weight of 719.97 g/mol. Its IUPAC name is 1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID126712520
Molecular FormulaC55H45N
Molecular Weight719.97 g/mol
Exact Mass719.36
IUPAC Name1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine
SMILESC1=CC2=CCC(N3c4ccccc4CCCC3C3=CC4=C(CC3)c3ccccc3C43C4=C(CCC=C4)c4c3cc3c5c(cccc45)-c4ccccc4-3)CC2C=C1
InChIInChI=1S/C55H45N/c1-2-15-36-31-38(29-27-34(36)13-1)56-51-25-10-3-14-35(51)16-11-26-52(56)37-28-30-42-41-19-6-8-23-47(41)55(49(42)32-37)48-24-9-7-20-44(48)54-45-22-12-21-43-39-17-4-5-18-40(39)46(53(43)45)33-50(54)55/h1-6,8-10,12-15,17-19,21-25,27,32-33,36,38,52H,7,11,16,20,26,28-31H2
InChIKeyDOJVBGVJAPCWSE-UHFFFAOYSA-N
XLogP13.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.97
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine with MolForge

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Related Compounds

CID 89104631
CID 89104631
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-9-(9,9'-spirobi[3,4-dihydrofluorene]-2'-yl)-10-(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-3,4-dihydro-2H-quinoline
CID 89110924
2,7-dibromospiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]
CID 126712796
N-[4-(9-phenyl-3,4-dihydrofluoren-9-yl)phenyl]-4,4a-dihydronaphthalen-1-amine
CID 166924257
5-(4-phenylphenyl)-10-(9,9'-spirobi[3,4-dihydrofluorene]-2'-yl)phenazine
CID 123370130
spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]
CID 58390351
spiro[3,4-dihydrofluorene-9,14'-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]
CID 167118030
N-naphthalen-2-yl-N-phenylspiro[3,4-dihydrofluorene-9,9'-fluorene]-4'-amine
CID 145291040
9,9-dimethyl-10-naphthalen-1-yl-2-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylacridine
CID 90087290
N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine
CID 170112448
N-[(2Z,4Z)-5-spiro[3,4-dihydrofluorene-9,9'-fluorene]-4'-ylpenta-2,4-dienyl]-3,4-dihydronaphthalen-2-amine
CID 145291017
10-[7'-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl]-9H-acridine
CID 89070861

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine (CID 126712520) is 1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine is C1=CC2=CCC(N3c4ccccc4CCCC3C3=CC4=C(CC3)c3ccccc3C43C4=C(CCC=C4)c4c3cc3c5c(cccc45)-c4ccccc4-3)CC2C=C1.
What is the InChIKey of 1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is DOJVBGVJAPCWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45N/c1-2-15-36-31-38(29-27-34(36)13-1)56-51-25-10-3-14-35(51)16-11-26-52(56)37-28-30-42-41-19-6-8-23-47(41)55(49(42)32-37)48-24-9-7-20-44(48)54-45-22-12-21-43-39-17-4-5-18-40(39)46(53(43)45)33-50(54)55/h1-6,8-10,12-15,17-19,21-25,27,32-33,36,38,52H,7,11,16,20,26,28-31H2.
What are the key properties of 1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine?
1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 719.97 g/mol, XLogP of 13.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,8a-tetrahydronaphthalen-2-yl)-2-spiro[3,4-dihydrofluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),6,11,13,15,17,19,21-decaene]-2-yl-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 126712520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).